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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	436.132546	203.6
[M+Na]+	458.114488	207.8
[M-H]-	434.117994	213.9
[M+NH4]+	453.159093	212.5
[M+K]+	474.088428	203.1
[M+H-H2O]+	418.122530	192.5
[M+HCOO]-	480.123471	224.7
[M+CH3COO]-	494.139121	234.6
[M+Na-2H]-	456.099936	205.3
[M]+	435.12472142	207.9
[M]-	435.12581858	207.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.