CID 128260

4-hydroxytriazolam

Structural Information

Molecular Formula
C17H12Cl2N4O
SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2O)C4=CC=CC=C4Cl
InChI
InChI=1S/C17H12Cl2N4O/c1-9-21-22-16-17(24)20-15(11-4-2-3-5-13(11)19)12-8-10(18)6-7-14(12)23(9)16/h2-8,17,24H,1H3
InChIKey
YUQRFPYHTPARRM-UHFFFAOYSA-N
Compound name
8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

10
Patents

358.03882 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.046096 180.0
[M+Na]+ 381.028038 194.6
[M-H]- 357.031544 183.6
[M+NH4]+ 376.072643 192.4
[M+K]+ 397.001978 190.1
[M+H-H2O]+ 341.036080 169.0
[M+HCOO]- 403.037021 187.6
[M+CH3COO]- 417.052671 190.3
[M+Na-2H]- 379.013486 183.0
[M]+ 358.03827142 182.3
[M]- 358.03936858 182.3
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