CID 5556

Triazolam

Structural Information

Molecular Formula
C17H12Cl2N4
SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl
InChI
InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
InChIKey
JOFWLTCLBGQGBO-UHFFFAOYSA-N
Compound name
8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1518
References

30944
Patents

342.0439 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.051176 176.6
[M+Na]+ 365.033118 191.0
[M-H]- 341.036624 180.9
[M+NH4]+ 360.077723 189.9
[M+K]+ 381.007058 186.1
[M+H-H2O]+ 325.041160 165.0
[M+HCOO]- 387.042101 185.3
[M+CH3COO]- 401.057751 187.3
[M+Na-2H]- 363.018566 180.5
[M]+ 342.04335142 178.8
[M]- 342.04444858 178.8
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