CID 49768084

Schembl4602141

Structural Information

Molecular Formula
C22H18ClN3O4S
SMILES
CC1=C(C=CC(=C1)C#N)OC2=C(C=C(C=C2)CC(=O)NC3=CC=C(C=C3)S(=O)(=O)N)Cl
InChI
InChI=1S/C22H18ClN3O4S/c1-14-10-16(13-24)3-8-20(14)30-21-9-2-15(11-19(21)23)12-22(27)26-17-4-6-18(7-5-17)31(25,28)29/h2-11H,12H2,1H3,(H,26,27)(H2,25,28,29)
InChIKey
HQZMHMPHWPMRAF-UHFFFAOYSA-N
Compound name
2-[3-chloro-4-(4-cyano-2-methylphenoxy)phenyl]-N-(4-sulfamoylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

455.07065 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.07793 220.1
[M+Na]+ 478.05987 230.3
[M-H]- 454.06337 227.9
[M+NH4]+ 473.10447 228.0
[M+K]+ 494.03381 222.5
[M+H-H2O]+ 438.06791 205.5
[M+HCOO]- 500.06885 230.0
[M+CH3COO]- 514.08450 239.4
[M+Na-2H]- 476.04532 218.8
[M]+ 455.07010 219.5
[M]- 455.07120 219.5
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