CID 21821

1-methylcarbamoyldiazepam

Structural Information

Molecular Formula
C17H14ClN3O2
SMILES
CNC(=O)C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
InChI
InChI=1S/C17H14ClN3O2/c1-19-16(22)15-17(23)20-13-8-7-11(18)9-12(13)14(21-15)10-5-3-2-4-6-10/h2-9,15H,1H3,(H,19,22)(H,20,23)
InChIKey
MTEDNDAJJUTGNN-UHFFFAOYSA-N
Compound name
7-chloro-N-methyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

327.07745 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.08473 173.9
[M+Na]+ 350.06667 182.6
[M-H]- 326.07017 178.9
[M+NH4]+ 345.11127 185.8
[M+K]+ 366.04061 181.0
[M+H-H2O]+ 310.07471 165.3
[M+HCOO]- 372.07565 187.7
[M+CH3COO]- 386.09130 183.8
[M+Na-2H]- 348.05212 177.9
[M]+ 327.07690 171.5
[M]- 327.07800 171.5
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

patents stripe