PubChemLite - Dhopflca n=7 (C12H4F18O3)

Structural Information

Molecular Formula

SMILES

C(C(=O)O)OC(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

InChI

InChI=1S/C12H4F18O3/c13-3(1-5(14,15)16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)33-2-4(31)32/h1H,2H2,(H,31,32)/b3-1-

InChIKey

ZQAKRMOTVWAFPL-IWQZZHSRSA-N

Compound name

2-[(Z)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,10,10,10-octadecafluorodec-8-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]+	538.99458	171.7
[M+Na]+	560.97652	177.1
[M-H]-	536.98002	181.0
[M+NH4]+	556.02112	182.6
[M+K]+	576.95046	185.8
[M+H-H2O]+	520.98456	161.7
[M+HCOO]-	582.98550	187.5
[M+CH3COO]-	597.00115	239.9
[M+Na-2H]-	558.96197	171.0
[M]+	537.98675	168.8
[M]-	537.98785	168.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.99458

171.7

[M+Na]+

560.97652

177.1

[M-H]-

536.98002

181.0

[M+NH4]+

556.02112

182.6

[M+K]+

576.95046

185.8

[M+H-H2O]+

520.98456

161.7

[M+HCOO]-

582.98550

187.5

[M+CH3COO]-

597.00115

239.9

[M+Na-2H]-

558.96197

171.0

[M]+

537.98675

168.8

[M]-

537.98785

168.8

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

Dhopflca n=7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe