CID 9574746

Chembl3403647

Structural Information

Molecular Formula

C₁₈H₁₉N₃O₂S

SMILES

C/C(=N\NC(=S)N)/CCC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2

InChI

InChI=1S/C18H19N3O2S/c1-13(20-21-18(19)24)7-8-14-9-11-16(12-10-14)23-17(22)15-5-3-2-4-6-15/h2-6,9-12H,7-8H2,1H3,(H3,19,21,24)/b20-13+

InChIKey

MTZHHTFDRTWZOI-DEDYPNTBSA-N

Compound name

[4-[(3E)-3-(carbamothioylhydrazinylidene)butyl]phenyl] benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 341.1198 Da
Monoisotopic Mass: 3.1
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]+	342.127076	181.3
[M+Na]+	364.109018	184.9
[M-H]-	340.112524	187.9
[M+NH4]+	359.153623	194.0
[M+K]+	380.082958	180.3
[M+H-H2O]+	324.117060	172.0
[M+HCOO]-	386.118001	200.7
[M+CH3COO]-	400.133651	218.0
[M+Na-2H]-	362.094466	181.5
[M]+	341.11925142	181.6
[M]-	341.12034858	181.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.