PubChemLite - Methyl 3,4,5-tris[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]benzoate (C23H8F30O8)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC(=C(C(=C1)OC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)OC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)OC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F

InChI

InChI=1S/C23H8F30O8/c1-55-8(54)4-2-5(56-12(27,28)9(24)59-21(48,49)15(33,34)18(39,40)41)7(58-14(31,32)11(26)61-23(52,53)17(37,38)20(45,46)47)6(3-4)57-13(29,30)10(25)60-22(50,51)16(35,36)19(42,43)44/h2-3,9-11H,1H3

InChIKey

BFVQLFHMZSYKON-UHFFFAOYSA-N

Compound name

methyl 3,4,5-tris[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzoate

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]+	982.98128	241.7
[M+Na]+	1004.9632	244.3
[M-H]-	980.96672	257.1
[M+NH4]+	1000.0078	259.4
[M+K]+	1020.9372	258.9
[M+H-H2O]+	964.97126	231.8
[M+HCOO]-	1026.9722	252.7
[M+CH3COO]-	1040.9879	286.8
[M+Na-2H]-	1002.9487	240.9
[M]+	981.97345	239.3
[M]-	981.97455	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

982.98128

241.7

[M+Na]+

1004.9632

244.3

[M-H]-

980.96672

257.1

[M+NH4]+

1000.0078

259.4

[M+K]+

1020.9372

258.9

[M+H-H2O]+

964.97126

231.8

[M+HCOO]-

1026.9722

252.7

[M+CH3COO]-

1040.9879

286.8

[M+Na-2H]-

1002.9487

240.9

[M]+

981.97345

239.3

[M]-

981.97455

239.3

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

Methyl 3,4,5-tris[1,1,2-trifluoro-2-(heptafluoropropoxy)ethoxy]benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe