CID 1378030

Chembl199109

Structural Information

Molecular Formula
C22H18N2O3S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2N=CC3=C(C4=CC=CC=C4S3)O
InChI
InChI=1S/C22H18N2O3S2/c1-15-10-12-16(13-11-15)29(26,27)24-19-8-4-3-7-18(19)23-14-21-22(25)17-6-2-5-9-20(17)28-21/h2-14,24-25H,1H3
InChIKey
IAIRLBZSWWLGAA-UHFFFAOYSA-N
Compound name
N-[2-[(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]phenyl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

422.0759 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.08318 198.5
[M+Na]+ 445.06512 208.4
[M-H]- 421.06862 209.5
[M+NH4]+ 440.10972 211.6
[M+K]+ 461.03906 200.3
[M+H-H2O]+ 405.07316 191.0
[M+HCOO]- 467.07410 214.7
[M+CH3COO]- 481.08975 208.8
[M+Na-2H]- 443.05057 202.7
[M]+ 422.07535 203.9
[M]- 422.07645 203.9
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