CID 362843

Nsc627216

Structural Information

Molecular Formula
C16H16N2O5S
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NCCC(=O)O
InChI
InChI=1S/C16H16N2O5S/c19-15(20)10-11-17-24(22,23)14-8-6-13(7-9-14)18-16(21)12-4-2-1-3-5-12/h1-9,17H,10-11H2,(H,18,21)(H,19,20)
InChIKey
UXMZJCAIRTXPEW-UHFFFAOYSA-N
Compound name
3-[(4-benzamidophenyl)sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.078 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.08528 177.0
[M+Na]+ 371.06722 181.4
[M-H]- 347.07072 181.8
[M+NH4]+ 366.11182 188.2
[M+K]+ 387.04116 177.2
[M+H-H2O]+ 331.07526 168.7
[M+HCOO]- 393.07620 194.0
[M+CH3COO]- 407.09185 209.5
[M+Na-2H]- 369.05267 180.4
[M]+ 348.07745 178.3
[M]- 348.07855 178.3
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.