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

literature stripe

Patent stripe

patents stripe