CID 978827

2-{benzyl[(4-methylphenyl)sulfonyl]amino}benzoic acid

Structural Information

Molecular Formula
C21H19NO4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=C2)C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C21H19NO4S/c1-16-11-13-18(14-12-16)27(25,26)22(15-17-7-3-2-4-8-17)20-10-6-5-9-19(20)21(23)24/h2-14H,15H2,1H3,(H,23,24)
InChIKey
OTUGBTSLLMKBBT-UHFFFAOYSA-N
Compound name
2-[benzyl-(4-methylphenyl)sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

381.1035 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.11078 188.3
[M+Na]+ 404.09272 194.1
[M-H]- 380.09622 197.9
[M+NH4]+ 399.13732 199.2
[M+K]+ 420.06666 189.6
[M+H-H2O]+ 364.10076 179.1
[M+HCOO]- 426.10170 205.3
[M+CH3COO]- 440.11735 218.0
[M+Na-2H]- 402.07817 190.8
[M]+ 381.10295 191.2
[M]- 381.10405 191.2
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