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]+ 514.04305 202.9
[M+Na]+ 536.02499 210.1
[M-H]- 512.02849 215.1
[M+NH4]+ 531.06959 212.8
[M+K]+ 551.99893 197.4
[M+H-H2O]+ 496.03303 197.7
[M+HCOO]- 558.03397 221.3
[M+CH3COO]- 572.04962 241.9
[M+Na-2H]- 534.01044 205.5
[M]+ 513.03522 225.5
[M]- 513.03632 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.