CID 1570183

215778-07-7

Structural Information

Molecular Formula
C18H12ClN3O3S3
SMILES
C1=CC=C2C(=C1)C(=C(S2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CS4)Cl
InChI
InChI=1S/C18H12ClN3O3S3/c19-15-13-3-1-2-4-14(13)27-16(15)17(23)21-11-5-7-12(8-6-11)28(24,25)22-18-20-9-10-26-18/h1-10H,(H,20,22)(H,21,23)
InChIKey
QHTXCUAMMKDWFI-UHFFFAOYSA-N
Compound name
3-chloro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

448.97293 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.98021 202.3
[M+Na]+ 471.96215 213.7
[M-H]- 447.96565 212.3
[M+NH4]+ 467.00675 215.9
[M+K]+ 487.93609 205.3
[M+H-H2O]+ 431.97019 198.1
[M+HCOO]- 493.97113 208.9
[M+CH3COO]- 507.98678 212.0
[M+Na-2H]- 469.94760 205.3
[M]+ 448.97238 209.1
[M]- 448.97348 209.1
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