CID 746502

301164-69-2

Structural Information

Molecular Formula

C₁₁H₇N₃OS

SMILES

C1=CC=C2C(=C1)N=NN2C(=O)C3=CC=CS3

InChI

InChI=1S/C11H7N3OS/c15-11(10-6-3-7-16-10)14-9-5-2-1-4-8(9)12-13-14/h1-7H

InChIKey

NPHXTBJFXYNMCF-UHFFFAOYSA-N

Compound name

benzotriazol-1-yl(thiophen-2-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 25
Patents: 229.03099 Da
Monoisotopic Mass: 2.7
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]+	230.03827	147.5
[M+Na]+	252.02021	159.9
[M-H]-	228.02371	153.2
[M+NH4]+	247.06481	167.2
[M+K]+	267.99415	156.2
[M+H-H2O]+	212.02825	140.5
[M+HCOO]-	274.02919	166.7
[M+CH3COO]-	288.04484	161.5
[M+Na-2H]-	250.00566	150.4
[M]+	229.03044	152.3
[M]-	229.03154	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe