CID 189875

Menitrazepam

Structural Information

Molecular Formula
C16H17N3O3
SMILES
CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CCCCC3
InChI
InChI=1S/C16H17N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3
InChIKey
CMFUDRPCXZQTOM-UHFFFAOYSA-N
Compound name
5-(cyclohexen-1-yl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

93
Patents

299.12698 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.134256 169.8
[M+Na]+ 322.116198 174.8
[M-H]- 298.119704 175.6
[M+NH4]+ 317.160803 181.5
[M+K]+ 338.090138 171.6
[M+H-H2O]+ 282.124240 165.0
[M+HCOO]- 344.125181 187.1
[M+CH3COO]- 358.140831 200.1
[M+Na-2H]- 320.101646 175.0
[M]+ 299.12643142 163.2
[M]- 299.12752858 163.2
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