4-heptanone, 2,6-bis(trifluoromethyl)-2,6-dihydroxy-1,1,1,7,7,7-hexafluoro-, azine (C18H12F24N2O4)

Structural Information

Molecular Formula

SMILES

C(C(=NN=C(CC(C(F)(F)F)(C(F)(F)F)O)CC(C(F)(F)F)(C(F)(F)F)O)CC(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O

InChI

InChI=1S/C18H12F24N2O4/c19-11(20,21)7(45,12(22,23)24)1-5(2-8(46,13(25,26)27)14(28,29)30)43-44-6(3-9(47,15(31,32)33)16(34,35)36)4-10(48,17(37,38)39)18(40,41)42/h45-48H,1-4H2

InChIKey

HDXYKTXHFBJCQB-UHFFFAOYSA-N

Compound name

1,1,1,7,7,7-hexafluoro-4-[[1,1,1,7,7,7-hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)heptan-4-ylidene]hydrazinylidene]-2,6-bis(trifluoromethyl)heptane-2,6-diol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	777.048676	206.0
[M+Na]+	799.030618	209.4
[M-H]-	775.034124	222.6
[M+NH4]+	794.075223	217.2
[M+K]+	815.004558	222.6
[M+H-H2O]+	759.038660	190.3
[M+HCOO]-	821.039601	216.7
[M+CH3COO]-	835.055251	268.0
[M+Na-2H]-	797.016066	204.9
[M]+	776.04085142	200.2
[M]-	776.04194858	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.048676

206.0

[M+Na]+

799.030618

209.4

[M-H]-

775.034124

222.6

[M+NH4]+

794.075223

217.2

[M+K]+

815.004558

222.6

[M+H-H2O]+

759.038660

190.3

[M+HCOO]-

821.039601

216.7

[M+CH3COO]-

835.055251

268.0

[M+Na-2H]-

797.016066

204.9

[M]+

776.04085142

200.2

[M]-

776.04194858

200.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-heptanone, 2,6-bis(trifluoromethyl)-2,6-dihydroxy-1,1,1,7,7,7-hexafluoro-, azine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe