CID 15539

Desmethylmedazepam

Structural Information

Molecular Formula
C15H13ClN2
SMILES
C1CN=C(C2=C(N1)C=CC(=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C15H13ClN2/c16-12-6-7-14-13(10-12)15(18-9-8-17-14)11-4-2-1-3-5-11/h1-7,10,17H,8-9H2
InChIKey
JZWOKDTXYPEJEW-UHFFFAOYSA-N
Compound name
7-chloro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

256.07672 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.083996 155.4
[M+Na]+ 279.065938 164.0
[M-H]- 255.069444 159.6
[M+NH4]+ 274.110543 170.0
[M+K]+ 295.039878 161.0
[M+H-H2O]+ 239.073980 147.3
[M+HCOO]- 301.074921 169.0
[M+CH3COO]- 315.090571 166.3
[M+Na-2H]- 277.051386 162.4
[M]+ 256.07617142 151.3
[M]- 256.07726858 151.3
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