CID 4271655

50531-70-9

Structural Information

Molecular Formula

C₈H₆ClN₃O

SMILES

C1=CC=C2C(=C1)N=NN2C(=O)CCl

InChI

InChI=1S/C8H6ClN3O/c9-5-8(13)12-7-4-2-1-3-6(7)10-11-12/h1-4H,5H2

InChIKey

JKWHQUFHZUCJDC-UHFFFAOYSA-N

Compound name

1-(benzotriazol-1-yl)-2-chloroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 195.01994 Da
Monoisotopic Mass: 1.6
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]+	196.02722	136.3
[M+Na]+	218.00916	148.2
[M-H]-	194.01266	137.3
[M+NH4]+	213.05376	155.5
[M+K]+	233.98310	144.0
[M+H-H2O]+	178.01720	128.8
[M+HCOO]-	240.01814	154.0
[M+CH3COO]-	254.03379	150.0
[M+Na-2H]-	215.99461	144.0
[M]+	195.01939	140.5
[M]-	195.02049	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe