CID 362842

Nsc627215

Structural Information

Molecular Formula
C16H16N2O5S
SMILES
CC(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H16N2O5S/c1-11(16(20)21)18-24(22,23)14-9-7-13(8-10-14)17-15(19)12-5-3-2-4-6-12/h2-11,18H,1H3,(H,17,19)(H,20,21)
InChIKey
XFZWVVHQYZGKPH-UHFFFAOYSA-N
Compound name
2-[(4-benzamidophenyl)sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.078 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.08528 176.8
[M+Na]+ 371.06722 180.9
[M-H]- 347.07072 181.7
[M+NH4]+ 366.11182 187.9
[M+K]+ 387.04116 177.4
[M+H-H2O]+ 331.07526 168.8
[M+HCOO]- 393.07620 192.8
[M+CH3COO]- 407.09185 210.4
[M+Na-2H]- 369.05267 179.3
[M]+ 348.07745 177.6
[M]- 348.07855 177.6
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.