CID 2914776

2-[(4-methanesulfonyl-2-nitrophenyl)amino]acetic acid

Structural Information

Molecular Formula
C9H10N2O6S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)NCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O6S/c1-18(16,17)6-2-3-7(10-5-9(12)13)8(4-6)11(14)15/h2-4,10H,5H2,1H3,(H,12,13)
InChIKey
LKZQHVDISCQPDE-UHFFFAOYSA-N
Compound name
2-(4-methylsulfonyl-2-nitroanilino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.02597 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.03325 152.4
[M+Na]+ 297.01519 158.4
[M-H]- 273.01869 154.9
[M+NH4]+ 292.05979 166.6
[M+K]+ 312.98913 151.7
[M+H-H2O]+ 257.02323 150.5
[M+HCOO]- 319.02417 170.7
[M+CH3COO]- 333.03982 187.3
[M+Na-2H]- 295.00064 158.4
[M]+ 274.02542 152.8
[M]- 274.02652 152.8
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.