{ethyl[(perfluorodecyl)sulfonyl]amino}acetic acid (C14H8F21NO4S)

Structural Information

Molecular Formula

SMILES

CCN(CC(=O)O)S(=O)(=O)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

InChI

InChI=1S/C14H8F21NO4S/c1-2-36(3-4(37)38)41(39,40)14(34,35)12(29,30)10(25,26)8(21,22)6(17,18)5(15,16)7(19,20)9(23,24)11(27,28)13(31,32)33/h2-3H2,1H3,(H,37,38)

InChIKey

JVFJQZWYIUNEHU-UHFFFAOYSA-N

Compound name

2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)amino]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]+	685.991176	199.9
[M+Na]+	707.973118	203.7
[M-H]-	683.976624	213.4
[M+NH4]+	703.017723	214.1
[M+K]+	723.947058	216.4
[M+H-H2O]+	667.981160	186.8
[M+HCOO]-	729.982101	214.4
[M+CH3COO]-	743.997751	260.7
[M+Na-2H]-	705.958566	198.8
[M]+	684.98335142	200.0
[M]-	684.98444858	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

685.991176

199.9

[M+Na]+

707.973118

203.7

[M-H]-

683.976624

213.4

[M+NH4]+

703.017723

214.1

[M+K]+

723.947058

216.4

[M+H-H2O]+

667.981160

186.8

[M+HCOO]-

729.982101

214.4

[M+CH3COO]-

743.997751

260.7

[M+Na-2H]-

705.958566

198.8

[M]+

684.98335142

200.0

[M]-

684.98444858

200.0

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

{ethyl[(perfluorodecyl)sulfonyl]amino}acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe