CID 2396278

721416-48-4

Structural Information

Molecular Formula
C21H18ClNO4S
SMILES
C1=CC=C(C=C1)CN(CC2=CC=C(C=C2)C(=O)O)S(=O)(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H18ClNO4S/c22-19-10-12-20(13-11-19)28(26,27)23(14-16-4-2-1-3-5-16)15-17-6-8-18(9-7-17)21(24)25/h1-13H,14-15H2,(H,24,25)
InChIKey
VOEXELGKQPYTIN-UHFFFAOYSA-N
Compound name
4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

22
Patents

415.0645 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.07178 193.7
[M+Na]+ 438.05372 200.2
[M-H]- 414.05722 203.3
[M+NH4]+ 433.09832 204.2
[M+K]+ 454.02766 194.3
[M+H-H2O]+ 398.06176 185.4
[M+HCOO]- 460.06270 206.3
[M+CH3COO]- 474.07835 221.4
[M+Na-2H]- 436.03917 195.9
[M]+ 415.06395 199.1
[M]- 415.06505 199.1
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