CID 4379

46376-16-3

Structural Information

Molecular Formula
C9H11NO4S
SMILES
CN(CC(=O)O)S(=O)(=O)C1=CC=CC=C1
InChI
InChI=1S/C9H11NO4S/c1-10(7-9(11)12)15(13,14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)
InChIKey
XQGWHYCLQRSQSQ-UHFFFAOYSA-N
Compound name
2-[benzenesulfonyl(methyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

43
Patents

229.04088 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.04816 146.4
[M+Na]+ 252.03010 153.2
[M-H]- 228.03360 150.2
[M+NH4]+ 247.07470 164.1
[M+K]+ 268.00404 151.7
[M+H-H2O]+ 212.03814 140.3
[M+HCOO]- 274.03908 164.4
[M+CH3COO]- 288.05473 187.7
[M+Na-2H]- 250.01555 150.5
[M]+ 229.04033 149.5
[M]- 229.04143 149.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe