CID 721110

40655-10-5

Structural Information

Molecular Formula
C12H9ClN4
SMILES
C1=CC(=CC(=C1)Cl)N2N=C3C=CC(=CC3=N2)N
InChI
InChI=1S/C12H9ClN4/c13-8-2-1-3-10(6-8)17-15-11-5-4-9(14)7-12(11)16-17/h1-7H,14H2
InChIKey
LLDIDGHVAUHMSE-UHFFFAOYSA-N
Compound name
2-(3-chlorophenyl)benzotriazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

244.05157 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.05885 151.4
[M+Na]+ 267.04079 164.1
[M-H]- 243.04429 155.6
[M+NH4]+ 262.08539 168.3
[M+K]+ 283.01473 157.1
[M+H-H2O]+ 227.04883 142.7
[M+HCOO]- 289.04977 170.1
[M+CH3COO]- 303.06542 164.4
[M+Na-2H]- 265.02624 158.5
[M]+ 244.05102 153.9
[M]- 244.05212 153.9
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