CID 852336

690645-98-8

Structural Information

Molecular Formula
C14H12ClNO4S
SMILES
C1=CC(=CC(=C1)Cl)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H12ClNO4S/c15-12-2-1-3-13(8-12)21(19,20)16-9-10-4-6-11(7-5-10)14(17)18/h1-8,16H,9H2,(H,17,18)
InChIKey
CTNSYQWHQNQSIT-UHFFFAOYSA-N
Compound name
4-[[(3-chlorophenyl)sulfonylamino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.01755 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.02483 168.0
[M+Na]+ 348.00677 176.2
[M-H]- 324.01027 174.0
[M+NH4]+ 343.05137 182.3
[M+K]+ 363.98071 170.3
[M+H-H2O]+ 308.01481 162.0
[M+HCOO]- 370.01575 181.1
[M+CH3COO]- 384.03140 201.5
[M+Na-2H]- 345.99222 171.6
[M]+ 325.01700 172.2
[M]- 325.01810 172.2
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

No patent data available for this compound.