49676-56-4 (C21H12F26O4)

Structural Information

Molecular Formula

SMILES

C=C(CC(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C21H12F26O4/c1-7(9(49)51-5-3-11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47)6-8(48)50-4-2-10(22,23)12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44/h1-6H2

InChIKey

INMZEORJCBRDMK-UHFFFAOYSA-N

Compound name

bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-methylidenebutanedioate

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]+	823.039316	226.9
[M+Na]+	845.021258	230.4
[M-H]-	821.024764	241.1
[M+NH4]+	840.065863	243.1
[M+K]+	860.995198	245.9
[M+H-H2O]+	805.029300	214.7
[M+HCOO]-	867.030241	238.9
[M+CH3COO]-	881.045891	274.5
[M+Na-2H]-	843.006706	226.1
[M]+	822.03149142	225.1
[M]-	822.03258858	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

823.039316

226.9

[M+Na]+

845.021258

230.4

[M-H]-

821.024764

241.1

[M+NH4]+

840.065863

243.1

[M+K]+

860.995198

245.9

[M+H-H2O]+

805.029300

214.7

[M+HCOO]-

867.030241

238.9

[M+CH3COO]-

881.045891

274.5

[M+Na-2H]-

843.006706

226.1

[M]+

822.03149142

225.1

[M]-

822.03258858

225.1

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

49676-56-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe