CID 3516951

690634-11-8

Structural Information

Molecular Formula

C₁₄H₁₂N₄S

SMILES

C1=CC=C(C=C1)CNC(=S)N2C3=CC=CC=C3N=N2

InChI

InChI=1S/C14H12N4S/c19-14(15-10-11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)16-17-18/h1-9H,10H2,(H,15,19)

InChIKey

ANAZVFTXAPJJLT-UHFFFAOYSA-N

Compound name

N-benzylbenzotriazole-1-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 268.07828 Da
Monoisotopic Mass: 2.9
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]+	269.08556	158.1
[M+Na]+	291.06750	168.4
[M-H]-	267.07100	162.6
[M+NH4]+	286.11210	173.9
[M+K]+	307.04144	162.2
[M+H-H2O]+	251.07554	149.6
[M+HCOO]-	313.07648	176.1
[M+CH3COO]-	327.09213	170.0
[M+Na-2H]-	289.05295	163.4
[M]+	268.07773	160.5
[M]-	268.07883	160.5

Literature stripe

literature stripe

Patent stripe

patents stripe