CID 9660130

2-{(e)-[2-(2-{[(4-chlorophenyl)sulfonyl]amino}benzoyl)hydrazono]methyl}phenyl 3-chloro-1-benzothiophene-2-carboxylate

Structural Information

Molecular Formula
C29H19Cl2N3O5S2
SMILES
C1=CC=C(C(=C1)/C=N/NC(=O)C2=CC=CC=C2NS(=O)(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=C(C5=CC=CC=C5S4)Cl
InChI
InChI=1S/C29H19Cl2N3O5S2/c30-19-13-15-20(16-14-19)41(37,38)34-23-10-4-2-8-21(23)28(35)33-32-17-18-7-1-5-11-24(18)39-29(36)27-26(31)22-9-3-6-12-25(22)40-27/h1-17,34H,(H,33,35)/b32-17+
InChIKey
VFLCXDLVSLALRU-VTNSRFBWSA-N
Compound name
[2-[(E)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.01434 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.02162 241.7
[M+Na]+ 646.00356 249.3
[M-H]- 622.00706 255.8
[M+NH4]+ 641.04816 247.7
[M+K]+ 661.97750 242.2
[M+H-H2O]+ 606.01160 234.2
[M+HCOO]- 668.01254 248.7
[M+CH3COO]- 682.02819 248.4
[M+Na-2H]- 643.98901 244.9
[M]+ 623.01379 252.5
[M]- 623.01489 252.5
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

No patent data available for this compound.