CID 9664683

4-br-2-(2-((4-methoxyanilino)carbothioyl)carbohydrazonoyl)ph 4-methoxybenzoate

Structural Information

Molecular Formula
C23H20BrN3O4S
SMILES
COC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=S)NC3=CC=C(C=C3)OC
InChI
InChI=1S/C23H20BrN3O4S/c1-29-19-8-3-15(4-9-19)22(28)31-21-12-5-17(24)13-16(21)14-25-27-23(32)26-18-6-10-20(30-2)11-7-18/h3-14H,1-2H3,(H2,26,27,32)/b25-14+
InChIKey
FOQLNPYVSVBQCC-AFUMVMLFSA-N
Compound name
[4-bromo-2-[(E)-[(4-methoxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.03577 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.043046 202.9
[M+Na]+ 536.024988 210.1
[M-H]- 512.028494 215.1
[M+NH4]+ 531.069593 212.8
[M+K]+ 551.998928 197.4
[M+H-H2O]+ 496.033030 197.7
[M+HCOO]- 558.033971 221.3
[M+CH3COO]- 572.049621 241.9
[M+Na-2H]- 534.010436 205.5
[M]+ 513.03522142 225.5
[M]- 513.03631858 225.5
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.