CID 51060990

4-(2-(anilinocarbothioyl)carbohydrazonoyl)-2-methoxyphenyl 4-methoxybenzoate

Structural Information

Molecular Formula
C23H21N3O4S
SMILES
COC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)/C=N/NC(=S)NC3=CC=CC=C3)OC
InChI
InChI=1S/C23H21N3O4S/c1-28-19-11-9-17(10-12-19)22(27)30-20-13-8-16(14-21(20)29-2)15-24-26-23(31)25-18-6-4-3-5-7-18/h3-15H,1-2H3,(H2,25,26,31)/b24-15+
InChIKey
MTKBUOBSIAZVRX-BUVRLJJBSA-N
Compound name
[2-methoxy-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.12527 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.13255 203.6
[M+Na]+ 458.11449 207.8
[M-H]- 434.11799 213.9
[M+NH4]+ 453.15909 212.5
[M+K]+ 474.08843 203.1
[M+H-H2O]+ 418.12253 192.5
[M+HCOO]- 480.12347 224.7
[M+CH3COO]- 494.13912 234.6
[M+Na-2H]- 456.09994 205.3
[M]+ 435.12472 207.9
[M]- 435.12582 207.9
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.