PubChemLite - Dhopflca n=9 (C14H4F22O3)

Structural Information

Molecular Formula

SMILES

C(C(=O)O)OC(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

InChI

InChI=1S/C14H4F22O3/c15-3(1-5(16,17)18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)39-2-4(37)38/h1H,2H2,(H,37,38)/b3-1-

InChIKey

VQJPRAWEZFJQJY-IWQZZHSRSA-N

Compound name

2-[(Z)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,12,12,12-docosafluorododec-10-enoxy]acetic acid

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]+	638.98818	187.7
[M+Na]+	660.97012	191.9
[M-H]-	636.97362	199.2
[M+NH4]+	656.01472	200.1
[M+K]+	676.94406	203.9
[M+H-H2O]+	620.97816	175.9
[M+HCOO]-	682.97910	202.6
[M+CH3COO]-	696.99475	253.5
[M+Na-2H]-	658.95557	187.6
[M]+	637.98035	184.9
[M]-	637.98145	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.98818

187.7

[M+Na]+

660.97012

191.9

[M-H]-

636.97362

199.2

[M+NH4]+

656.01472

200.1

[M+K]+

676.94406

203.9

[M+H-H2O]+

620.97816

175.9

[M+HCOO]-

682.97910

202.6

[M+CH3COO]-

696.99475

253.5

[M+Na-2H]-

658.95557

187.6

[M]+

637.98035

184.9

[M]-

637.98145

184.9

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

Dhopflca n=9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe