CID 771910

Itsa-1

Structural Information

Molecular Formula
C13H7Cl2N3O
SMILES
C1=CC=C2C(=C1)N=NN2C(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C13H7Cl2N3O/c14-8-5-6-9(10(15)7-8)13(19)18-12-4-2-1-3-11(12)16-17-18/h1-7H
InChIKey
UVNLAUGZMOPBPR-UHFFFAOYSA-N
Compound name
benzotriazol-1-yl-(2,4-dichlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

126
Patents

290.9966 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.00388 159.7
[M+Na]+ 313.98582 172.7
[M-H]- 289.98932 163.4
[M+NH4]+ 309.03042 175.3
[M+K]+ 329.95976 165.6
[M+H-H2O]+ 273.99386 151.0
[M+HCOO]- 335.99480 171.6
[M+CH3COO]- 350.01045 171.9
[M+Na-2H]- 311.97127 164.6
[M]+ 290.99605 165.1
[M]- 290.99715 165.1
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