CID 54595111

1183511-00-3

Structural Information

Molecular Formula
C9H11ClN2O4S
SMILES
CCN(CC(=O)O)S(=O)(=O)C1=C(N=CC=C1)Cl
InChI
InChI=1S/C9H11ClN2O4S/c1-2-12(6-8(13)14)17(15,16)7-4-3-5-11-9(7)10/h3-5H,2,6H2,1H3,(H,13,14)
InChIKey
ULRUIZHNSQDQSO-UHFFFAOYSA-N
Compound name
2-[(2-chloropyridin-3-yl)sulfonyl-ethylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.01282 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.02010 154.4
[M+Na]+ 301.00204 162.6
[M-H]- 277.00554 157.3
[M+NH4]+ 296.04664 170.0
[M+K]+ 316.97598 159.4
[M+H-H2O]+ 261.01008 148.7
[M+HCOO]- 323.01102 166.7
[M+CH3COO]- 337.02667 195.3
[M+Na-2H]- 298.98749 157.8
[M]+ 278.01227 160.3
[M]- 278.01337 160.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.