CID 4506

Nitrazepam

Structural Information

Molecular Formula
C15H11N3O3
SMILES
C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3
InChI
InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)
InChIKey
KJONHKAYOJNZEC-UHFFFAOYSA-N
Compound name
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1055
References

24486
Patents

281.08005 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.08733 163.5
[M+Na]+ 304.06927 169.6
[M-H]- 280.07277 168.7
[M+NH4]+ 299.11387 175.1
[M+K]+ 320.04321 165.6
[M+H-H2O]+ 264.07731 159.2
[M+HCOO]- 326.07825 182.5
[M+CH3COO]- 340.09390 193.0
[M+Na-2H]- 302.05472 171.4
[M]+ 281.07950 157.2
[M]- 281.08060 157.2
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