CID 16227690

3-{[(4-chlorophenyl)methyl](2-ethoxyphenyl)sulfamoyl}benzoic acid

Structural Information

Molecular Formula
C22H20ClNO5S
SMILES
CCOC1=CC=CC=C1N(CC2=CC=C(C=C2)Cl)S(=O)(=O)C3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C22H20ClNO5S/c1-2-29-21-9-4-3-8-20(21)24(15-16-10-12-18(23)13-11-16)30(27,28)19-7-5-6-17(14-19)22(25)26/h3-14H,2,15H2,1H3,(H,25,26)
InChIKey
XBXRSIOIXLTJKQ-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)methyl-(2-ethoxyphenyl)sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

445.07507 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.08235 200.6
[M+Na]+ 468.06429 207.2
[M-H]- 444.06779 210.4
[M+NH4]+ 463.10889 210.1
[M+K]+ 484.03823 202.0
[M+H-H2O]+ 428.07233 192.0
[M+HCOO]- 490.07327 213.0
[M+CH3COO]- 504.08892 227.7
[M+Na-2H]- 466.04974 202.1
[M]+ 445.07452 208.1
[M]- 445.07562 208.1
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

patents stripe