CID 39762

Chembl4204548

Structural Information

Molecular Formula
C18H17ClN2O
SMILES
CC(C)[C@H]1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
InChI
InChI=1S/C18H17ClN2O/c1-11(2)16-18(22)20-15-9-8-13(19)10-14(15)17(21-16)12-6-4-3-5-7-12/h3-11,16H,1-2H3,(H,20,22)/t16-/m0/s1
InChIKey
GIUZMTLJQCHDOJ-INIZCTEOSA-N
Compound name
(3S)-7-chloro-5-phenyl-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

312.10294 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11022 171.1
[M+Na]+ 335.09216 185.3
[M+NH4]+ 330.13676 178.6
[M+K]+ 351.06610 178.2
[M-H]- 311.09566 174.6
[M+Na-2H]- 333.07761 178.4
[M]+ 312.10239 174.6
[M]- 312.10349 174.6
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