PubChemLite - Methyl perfluorotetradecanoate (C15H3F27O2)

Structural Information

Molecular Formula

SMILES

COC(=O)C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C15H3F27O2/c1-44-2(43)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)42/h1H3

InChIKey

DRRCLKOIEBNFIE-UHFFFAOYSA-N

Compound name

methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptacosafluorotetradecanoate

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]+	728.97748	202.4
[M+Na]+	750.95942	205.7
[M-H]-	726.96292	215.0
[M+NH4]+	746.00402	215.9
[M+K]+	766.93336	220.3
[M+H-H2O]+	710.96746	189.5
[M+HCOO]-	772.96840	218.7
[M+CH3COO]-	786.98405	264.4
[M+Na-2H]-	748.94487	204.2
[M]+	727.96965	200.8
[M]-	727.97075	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

728.97748

202.4

[M+Na]+

750.95942

205.7

[M-H]-

726.96292

215.0

[M+NH4]+

746.00402

215.9

[M+K]+

766.93336

220.3

[M+H-H2O]+

710.96746

189.5

[M+HCOO]-

772.96840

218.7

[M+CH3COO]-

786.98405

264.4

[M+Na-2H]-

748.94487

204.2

[M]+

727.96965

200.8

[M]-

727.97075

200.8

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

Methyl perfluorotetradecanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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