CID 87784

1-acetyl-1h-benzotriazole

Structural Information

Molecular Formula
C8H7N3O
SMILES
CC(=O)N1C2=CC=CC=C2N=N1
InChI
InChI=1S/C8H7N3O/c1-6(12)11-8-5-3-2-4-7(8)9-10-11/h2-5H,1H3
InChIKey
NIIUIBKEGRPPDK-UHFFFAOYSA-N
Compound name
1-(benzotriazol-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

239
Patents

161.05891 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.06619 130.4
[M+Na]+ 184.04813 141.8
[M-H]- 160.05163 131.9
[M+NH4]+ 179.09273 150.3
[M+K]+ 200.02207 139.3
[M+H-H2O]+ 144.05617 122.9
[M+HCOO]- 206.05711 153.0
[M+CH3COO]- 220.07276 144.7
[M+Na-2H]- 182.03358 138.8
[M]+ 161.05836 133.0
[M]- 161.05946 133.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe