CID 9626572

4-br-2-(2-((3-chloroanilino)carbothioyl)carbohydrazonoyl)ph 4-propoxybenzoate

Structural Information

Molecular Formula
C24H21BrClN3O3S
SMILES
CCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=S)NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C24H21BrClN3O3S/c1-2-12-31-21-9-6-16(7-10-21)23(30)32-22-11-8-18(25)13-17(22)15-27-29-24(33)28-20-5-3-4-19(26)14-20/h3-11,13-15H,2,12H2,1H3,(H2,28,29,33)/b27-15+
InChIKey
KYVVJAWZDLMPMR-JFLMPSFJSA-N
Compound name
[4-bromo-2-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.0176 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.02488 209.8
[M+Na]+ 568.00682 217.9
[M-H]- 544.01032 221.9
[M+NH4]+ 563.05142 219.8
[M+K]+ 583.98076 202.9
[M+H-H2O]+ 528.01486 205.7
[M+HCOO]- 590.01580 223.6
[M+CH3COO]- 604.03145 245.5
[M+Na-2H]- 565.99227 211.6
[M]+ 545.01705 233.9
[M]- 545.01815 233.9
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.