CID 45054810

4-br-2-(2-(4-(((4-me-ph)sulfonyl)amino)bz)carbohydrazonoyl)ph 4-ethoxybenzoate

Structural Information

Molecular Formula
C30H26BrN3O6S
SMILES
CCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C30H26BrN3O6S/c1-3-39-26-13-8-22(9-14-26)30(36)40-28-17-10-24(31)18-23(28)19-32-33-29(35)21-6-11-25(12-7-21)34-41(37,38)27-15-4-20(2)5-16-27/h4-19,34H,3H2,1-2H3,(H,33,35)/b32-19+
InChIKey
RPTBHYOORGNFDT-BIZUNTBRSA-N
Compound name
[4-bromo-2-[(E)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

635.0726 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.07988 231.7
[M+Na]+ 658.06182 236.8
[M-H]- 634.06532 245.7
[M+NH4]+ 653.10642 235.7
[M+K]+ 674.03576 225.3
[M+H-H2O]+ 618.06986 225.0
[M+HCOO]- 680.07080 247.6
[M+CH3COO]- 694.08645 262.2
[M+Na-2H]- 656.04727 234.6
[M]+ 635.07205 254.4
[M]- 635.07315 254.4
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.