CID 458949

5'-chloro-2'-hydroxy-3-[n3-(p-tolylsulfonyl)metanilylamino]-p-benzotoluidide

Structural Information

Molecular Formula
C27H24ClN3O6S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=CC=C2)S(=O)(=O)NC3=CC=CC(=C3)C(=O)NC4=C(C=C(C(=C4)Cl)C)O
InChI
InChI=1S/C27H24ClN3O6S2/c1-17-9-11-22(12-10-17)38(34,35)31-21-7-4-8-23(15-21)39(36,37)30-20-6-3-5-19(14-20)27(33)29-25-16-24(28)18(2)13-26(25)32/h3-16,30-32H,1-2H3,(H,29,33)
InChIKey
OFFJBVCZQBGHAN-UHFFFAOYSA-N
Compound name
N-(5-chloro-2-hydroxy-4-methylphenyl)-3-[[3-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.0795 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.08678 231.2
[M+Na]+ 608.06872 236.3
[M-H]- 584.07222 241.5
[M+NH4]+ 603.11332 233.4
[M+K]+ 624.04266 228.9
[M+H-H2O]+ 568.07676 221.7
[M+HCOO]- 630.07770 238.0
[M+CH3COO]- 644.09335 254.3
[M+Na-2H]- 606.05417 235.6
[M]+ 585.07895 236.2
[M]- 585.08005 236.2
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

No patent data available for this compound.