CID 362689

Nsc626928

Structural Information

Molecular Formula
C15H16N2O4S
SMILES
C1=CC=C(C=C1)CNC2=CC=C(C=C2)S(=O)(=O)NCC(=O)O
InChI
InChI=1S/C15H16N2O4S/c18-15(19)11-17-22(20,21)14-8-6-13(7-9-14)16-10-12-4-2-1-3-5-12/h1-9,16-17H,10-11H2,(H,18,19)
InChIKey
JMLOZBITCCBZRH-UHFFFAOYSA-N
Compound name
2-[[4-(benzylamino)phenyl]sulfonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

320.08307 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09035 170.1
[M+Na]+ 343.07229 175.3
[M-H]- 319.07579 175.1
[M+NH4]+ 338.11689 182.8
[M+K]+ 359.04623 170.6
[M+H-H2O]+ 303.08033 162.1
[M+HCOO]- 365.08127 188.1
[M+CH3COO]- 379.09692 204.8
[M+Na-2H]- 341.05774 174.8
[M]+ 320.08252 171.1
[M]- 320.08362 171.1
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