CID 20317278

Nitrazolam

Structural Information

Molecular Formula
C17H13N5O2
SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)[N+](=O)[O-])C(=NC2)C4=CC=CC=C4
InChI
InChI=1S/C17H13N5O2/c1-11-19-20-16-10-18-17(12-5-3-2-4-6-12)14-9-13(22(23)24)7-8-15(14)21(11)16/h2-9H,10H2,1H3
InChIKey
OYRPNABWTHDOFK-UHFFFAOYSA-N
Compound name
1-methyl-8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

151
Patents

319.10693 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.11421 176.3
[M+Na]+ 342.09615 185.1
[M-H]- 318.09965 182.3
[M+NH4]+ 337.14075 187.6
[M+K]+ 358.07009 179.4
[M+H-H2O]+ 302.10419 169.5
[M+HCOO]- 364.10513 194.9
[M+CH3COO]- 378.12078 204.1
[M+Na-2H]- 340.08160 184.2
[M]+ 319.10638 173.7
[M]- 319.10748 173.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.