CID 746939

4231-70-3

Structural Information

Molecular Formula
C13H8ClN3O
SMILES
C1=CC=C2C(=C1)N=NN2C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C13H8ClN3O/c14-10-7-5-9(6-8-10)13(18)17-12-4-2-1-3-11(12)15-16-17/h1-8H
InChIKey
BLJBQVQHDXUDTE-UHFFFAOYSA-N
Compound name
benzotriazol-1-yl-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

18
Patents

257.03558 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.042856 153.8
[M+Na]+ 280.024798 165.8
[M-H]- 256.028304 158.1
[M+NH4]+ 275.069403 170.2
[M+K]+ 295.998738 159.6
[M+H-H2O]+ 240.032840 144.8
[M+HCOO]- 302.033781 171.1
[M+CH3COO]- 316.049431 166.6
[M+Na-2H]- 278.010246 160.3
[M]+ 257.03503142 157.8
[M]- 257.03612858 157.8
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