CID 3705224

1-(2-pyridylcarbonyl)benzotriazole

Structural Information

Molecular Formula
C12H8N4O
SMILES
C1=CC=C2C(=C1)N=NN2C(=O)C3=CC=CC=N3
InChI
InChI=1S/C12H8N4O/c17-12(10-6-3-4-8-13-10)16-11-7-2-1-5-9(11)14-15-16/h1-8H
InChIKey
STCGMSMATDHRCO-UHFFFAOYSA-N
Compound name
benzotriazol-1-yl(pyridin-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

224.06981 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.077086 147.3
[M+Na]+ 247.059028 158.2
[M-H]- 223.062534 150.4
[M+NH4]+ 242.103633 162.5
[M+K]+ 263.032968 153.5
[M+H-H2O]+ 207.067070 137.4
[M+HCOO]- 269.068011 168.3
[M+CH3COO]- 283.083661 159.9
[M+Na-2H]- 245.044476 155.7
[M]+ 224.06926142 149.0
[M]- 224.07035858 149.0
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