CID 40553

52831-71-7

Structural Information

Molecular Formula
C17H16ClN3O
SMILES
CN(C)C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
InChI
InChI=1S/C17H16ClN3O/c1-21(2)16-17(22)19-14-9-8-12(18)10-13(14)15(20-16)11-6-4-3-5-7-11/h3-10,16H,1-2H3,(H,19,22)
InChIKey
OFCPZQURDICMJP-UHFFFAOYSA-N
Compound name
7-chloro-3-(dimethylamino)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.09818 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.105456 171.0
[M+Na]+ 336.087398 180.0
[M-H]- 312.090904 177.2
[M+NH4]+ 331.132003 184.2
[M+K]+ 352.061338 178.7
[M+H-H2O]+ 296.095440 162.2
[M+HCOO]- 358.096381 185.8
[M+CH3COO]- 372.112031 181.7
[M+Na-2H]- 334.072846 175.4
[M]+ 313.09763142 169.7
[M]- 313.09872858 169.7
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.