CID 9608432

4-(2-(3-toluidinocarbothioyl)carbohydrazonoyl)phenyl 2-bromobenzoate

Structural Information

Molecular Formula
C22H18BrN3O2S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3Br
InChI
InChI=1S/C22H18BrN3O2S/c1-15-5-4-6-17(13-15)25-22(29)26-24-14-16-9-11-18(12-10-16)28-21(27)19-7-2-3-8-20(19)23/h2-14H,1H3,(H2,25,26,29)/b24-14+
InChIKey
MOAMIOCINRNKHH-ZVHZXABRSA-N
Compound name
[4-[(E)-[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.0303 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.03758 193.6
[M+Na]+ 490.01952 201.2
[M-H]- 466.02302 205.8
[M+NH4]+ 485.06412 205.4
[M+K]+ 505.99346 187.2
[M+H-H2O]+ 450.02756 189.1
[M+HCOO]- 512.02850 212.1
[M+CH3COO]- 526.04415 233.9
[M+Na-2H]- 488.00497 196.9
[M]+ 467.02975 213.1
[M]- 467.03085 213.2
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.