CID 9636246

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

Structural Information

Molecular Formula
C23H20BrN3O3S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC(=C(C=C2)OC(=O)C3=CC(=CC=C3)Br)OC
InChI
InChI=1S/C23H20BrN3O3S/c1-15-5-3-8-19(11-15)26-23(31)27-25-14-16-9-10-20(21(12-16)29-2)30-22(28)17-6-4-7-18(24)13-17/h3-14H,1-2H3,(H2,26,27,31)/b25-14+
InChIKey
KPKOAJRNOQEGRM-AFUMVMLFSA-N
Compound name
[2-methoxy-4-[(E)-[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.0409 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.04818 193.6
[M+Na]+ 520.03012 196.7
[M+NH4]+ 515.07472 196.7
[M+K]+ 536.00406 194.0
[M-H]- 496.03362 198.7
[M+Na-2H]- 518.01557 199.9
[M]+ 497.04035 194.6
[M]- 497.04145 194.6
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.