CID 9623301

4-(2-(2-(((4-cl-ph)sulfonyl)amino)benzoyl)carbohydrazonoyl)ph 4-butoxybenzoate

Structural Information

Molecular Formula
C31H28ClN3O6S
SMILES
CCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)C3=CC=CC=C3NS(=O)(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C31H28ClN3O6S/c1-2-3-20-40-25-16-10-23(11-17-25)31(37)41-26-14-8-22(9-15-26)21-33-34-30(36)28-6-4-5-7-29(28)35-42(38,39)27-18-12-24(32)13-19-27/h4-19,21,35H,2-3,20H2,1H3,(H,34,36)/b33-21+
InChIKey
XCXOSIWFLVVQGA-QNKGDIEWSA-N
Compound name
[4-[(E)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.13873 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.14601 242.7
[M+Na]+ 628.12795 245.8
[M-H]- 604.13145 255.3
[M+NH4]+ 623.17255 244.7
[M+K]+ 644.10189 240.2
[M+H-H2O]+ 588.13599 230.7
[M+HCOO]- 650.13693 256.9
[M+CH3COO]- 664.15258 262.3
[M+Na-2H]- 626.11340 244.4
[M]+ 605.13818 250.8
[M]- 605.13928 250.8
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.