CID 853751

111198-03-9

Structural Information

Molecular Formula

C₁₃H₁₁N₃S

SMILES

C1=CC=C(C=C1)SCN2C3=CC=CC=C3N=N2

InChI

InChI=1S/C13H11N3S/c1-2-6-11(7-3-1)17-10-16-13-9-5-4-8-12(13)14-15-16/h1-9H,10H2

InChIKey

OEGFHZKARGKVAQ-UHFFFAOYSA-N

Compound name

1-(phenylsulfanylmethyl)benzotriazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 25
Patents: 241.06737 Da
Monoisotopic Mass: 3.5
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]+	242.07465	150.2
[M+Na]+	264.05659	166.7
[M+NH4]+	259.10119	160.0
[M+K]+	280.03053	157.5
[M-H]-	240.06009	154.6
[M+Na-2H]-	262.04204	160.2
[M]+	241.06682	154.5
[M]-	241.06792	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe