CID 475631

258850-06-5

Structural Information

Molecular Formula
C20H21ClN2O
SMILES
CC(=CCN1CC2=C(C=CC(=C2)Cl)NC(=O)C1C3=CC=CC=C3)C
InChI
InChI=1S/C20H21ClN2O/c1-14(2)10-11-23-13-16-12-17(21)8-9-18(16)22-20(24)19(23)15-6-4-3-5-7-15/h3-10,12,19H,11,13H2,1-2H3,(H,22,24)
InChIKey
NCPKELQLDXFRKP-UHFFFAOYSA-N
Compound name
7-chloro-4-(3-methylbut-2-enyl)-3-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.13425 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.14153 179.6
[M+Na]+ 363.12347 187.0
[M-H]- 339.12697 183.5
[M+NH4]+ 358.16807 191.2
[M+K]+ 379.09741 183.6
[M+H-H2O]+ 323.13151 170.9
[M+HCOO]- 385.13245 189.8
[M+CH3COO]- 399.14810 188.4
[M+Na-2H]- 361.10892 180.6
[M]+ 340.13370 175.9
[M]- 340.13480 175.9
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

No patent data available for this compound.