CID 9669064

4-bromo-2-(2-(3-toluidinocarbothioyl)carbohydrazonoyl)phenyl 4-propoxybenzoate

Structural Information

Molecular Formula
C25H24BrN3O3S
SMILES
CCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=S)NC3=CC=CC(=C3)C
InChI
InChI=1S/C25H24BrN3O3S/c1-3-13-31-22-10-7-18(8-11-22)24(30)32-23-12-9-20(26)15-19(23)16-27-29-25(33)28-21-6-4-5-17(2)14-21/h4-12,14-16H,3,13H2,1-2H3,(H2,28,29,33)/b27-16+
InChIKey
XBGCRLDUIWVGML-JVWAILMASA-N
Compound name
[4-bromo-2-[(E)-[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.0722 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.07948 209.0
[M+Na]+ 548.06142 215.7
[M-H]- 524.06492 220.8
[M+NH4]+ 543.10602 218.6
[M+K]+ 564.03536 201.9
[M+H-H2O]+ 508.06946 203.7
[M+HCOO]- 570.07040 226.6
[M+CH3COO]- 584.08605 245.2
[M+Na-2H]- 546.04687 210.4
[M]+ 525.07165 231.0
[M]- 525.07275 231.0
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.