CID 3589600

1-(4-pyridylcarbonyl)benzotriazole

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

224.06981 Da
Monoisotopic Mass

1.6
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

No literature data available for this compound.

Patent stripe

patents stripe