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-chloro-3-pyridinyl)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]+ 279.020096 154.4
[M+Na]+ 301.002038 162.6
[M-H]- 277.005544 157.3
[M+NH4]+ 296.046643 170.0
[M+K]+ 316.975978 159.4
[M+H-H2O]+ 261.010080 148.7
[M+HCOO]- 323.011021 166.7
[M+CH3COO]- 337.026671 195.3
[M+Na-2H]- 298.987486 157.8
[M]+ 278.01227142 160.3
[M]- 278.01336858 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.