CID 12317881

Clonazolam

Structural Information

Molecular Formula
C17H12ClN5O2
SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)[N+](=O)[O-])C(=NC2)C4=CC=CC=C4Cl
InChI
InChI=1S/C17H12ClN5O2/c1-10-20-21-16-9-19-17(12-4-2-3-5-14(12)18)13-8-11(23(24)25)6-7-15(13)22(10)16/h2-8H,9H2,1H3
InChIKey
XJRGLCAWBRZUFC-UHFFFAOYSA-N
Compound name
6-(2-chlorophenyl)-1-methyl-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

164
Patents

353.06796 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.07524 183.1
[M+Na]+ 376.05718 193.7
[M-H]- 352.06068 188.6
[M+NH4]+ 371.10178 194.1
[M+K]+ 392.03112 187.2
[M+H-H2O]+ 336.06522 175.9
[M+HCOO]- 398.06616 197.3
[M+CH3COO]- 412.08181 208.5
[M+Na-2H]- 374.04263 189.7
[M]+ 353.06741 182.8
[M]- 353.06851 182.8
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