Perfluoro ether heptadecanoic acid (C15HF29O3)

Structural Information

Molecular Formula

SMILES

C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(OC(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)(F)F)O

InChI

InChI=1S/C15HF29O3/c16-2(17,1(45)46)3(18,19)4(20,21)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)47-15(42,43)44/h(H,45,46)

InChIKey

GDCMLGUPOWUOIL-UHFFFAOYSA-N

Compound name

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-hexacosafluoro-14-(trifluoromethoxy)tetradecanoic 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]+	780.953576	206.1
[M+Na]+	802.935518	208.1
[M-H]-	778.939024	219.5
[M+NH4]+	797.980123	218.8
[M+K]+	818.909458	223.3
[M+H-H2O]+	762.943560	192.6
[M+HCOO]-	824.944501	220.9
[M+CH3COO]-	838.960151	266.6
[M+Na-2H]-	800.920966	208.1
[M]+	779.94575142	203.8
[M]-	779.94684858	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

780.953576

206.1

[M+Na]+

802.935518

208.1

[M-H]-

778.939024

219.5

[M+NH4]+

797.980123

218.8

[M+K]+

818.909458

223.3

[M+H-H2O]+

762.943560

192.6

[M+HCOO]-

824.944501

220.9

[M+CH3COO]-

838.960151

266.6

[M+Na-2H]-

800.920966

208.1

[M]+

779.94575142

203.8

[M]-

779.94684858

203.8

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

Perfluoro ether heptadecanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe