CID 362750

Nsc627006

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

274.02597 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.03325 152.2
[M+Na]+ 297.01519 157.1
[M-H]- 273.01869 154.4
[M+NH4]+ 292.05979 166.0
[M+K]+ 312.98913 150.9
[M+H-H2O]+ 257.02323 150.2
[M+HCOO]- 319.02417 169.5
[M+CH3COO]- 333.03982 186.9
[M+Na-2H]- 295.00064 157.7
[M]+ 274.02542 151.6
[M]- 274.02652 151.6
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.