PubChemLite - 96426-90-3 (C14H13F17N2O4S)

Structural Information

Molecular Formula

SMILES

CN(C)CCN(CC(=O)O)S(=O)(=O)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

InChI

InChI=1S/C14H13F17N2O4S/c1-32(2)3-4-33(5-6(34)35)38(36,37)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h3-5H2,1-2H3,(H,34,35)

InChIKey

XJJBQLAOXDZZFH-UHFFFAOYSA-N

Compound name

2-[2-(dimethylamino)ethyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)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]+	629.03978	196.0
[M+Na]+	651.02172	202.5
[M-H]-	627.02522	210.2
[M+NH4]+	646.06632	211.2
[M+K]+	666.99566	212.4
[M+H-H2O]+	611.02976	184.9
[M+HCOO]-	673.03070	208.4
[M+CH3COO]-	687.04635	259.5
[M+Na-2H]-	649.00717	194.2
[M]+	628.03195	194.9
[M]-	628.03305	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.03978

196.0

[M+Na]+

651.02172

202.5

[M-H]-

627.02522

210.2

[M+NH4]+

646.06632

211.2

[M+K]+

666.99566

212.4

[M+H-H2O]+

611.02976

184.9

[M+HCOO]-

673.03070

208.4

[M+CH3COO]-

687.04635

259.5

[M+Na-2H]-

649.00717

194.2

[M]+

628.03195

194.9

[M]-

628.03305

194.9

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

96426-90-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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