PubChemLite - 93128-66-6 (C16H16F17NO3S)

Structural Information

Molecular Formula

SMILES

CN(CC(CSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)CC(=O)O

InChI

InChI=1S/C16H16F17NO3S/c1-34(5-8(36)37)4-7(35)6-38-3-2-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h7,35H,2-6H2,1H3,(H,36,37)

InChIKey

UAOPHMUQOMFCMQ-UHFFFAOYSA-N

Compound name

2-[[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-hydroxypropyl]-methylamino]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]+	626.06518	200.3
[M+Na]+	648.04712	203.9
[M-H]-	624.05062	207.8
[M+NH4]+	643.09172	210.3
[M+K]+	664.02106	214.8
[M+H-H2O]+	608.05516	188.8
[M+HCOO]-	670.05610	209.2
[M+CH3COO]-	684.07175	256.0
[M+Na-2H]-	646.03257	195.6
[M]+	625.05735	197.3
[M]-	625.05845	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.06518

200.3

[M+Na]+

648.04712

203.9

[M-H]-

624.05062

207.8

[M+NH4]+

643.09172

210.3

[M+K]+

664.02106

214.8

[M+H-H2O]+

608.05516

188.8

[M+HCOO]-

670.05610

209.2

[M+CH3COO]-

684.07175

256.0

[M+Na-2H]-

646.03257

195.6

[M]+

625.05735

197.3

[M]-

625.05845

197.3

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

93128-66-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe