PubChemLite - (z)-(perfluorohexyl)ethyl 9-octadecenoate (C26H37F13O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C26H37F13O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(40)41-19-18-21(27,28)22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)39/h9-10H,2-8,11-19H2,1H3/b10-9-

InChIKey

VQLCZXOPOODRDY-KTKRTIGZSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl (Z)-octadec-9-enoate

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]+	629.26588	214.4
[M+Na]+	651.24782	219.5
[M-H]-	627.25132	214.0
[M+NH4]+	646.29242	222.8
[M+K]+	667.22176	229.0
[M+H-H2O]+	611.25586	205.3
[M+HCOO]-	673.25680	228.9
[M+CH3COO]-	687.27245	262.4
[M+Na-2H]-	649.23327	206.4
[M]+	628.25805	212.2
[M]-	628.25915	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.26588

214.4

[M+Na]+

651.24782

219.5

[M-H]-

627.25132

214.0

[M+NH4]+

646.29242

222.8

[M+K]+

667.22176

229.0

[M+H-H2O]+

611.25586

205.3

[M+HCOO]-

673.25680

228.9

[M+CH3COO]-

687.27245

262.4

[M+Na-2H]-

649.23327

206.4

[M]+

628.25805

212.2

[M]-

628.25915

212.2

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

(z)-(perfluorohexyl)ethyl 9-octadecenoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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