CID 475615

258849-90-0

Structural Information

Molecular Formula
C17H17ClN2O
SMILES
C[C@H]1C(=O)NC2=C(CN1CC3=CC=CC=C3)C=C(C=C2)Cl
InChI
InChI=1S/C17H17ClN2O/c1-12-17(21)19-16-8-7-15(18)9-14(16)11-20(12)10-13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,19,21)/t12-/m0/s1
InChIKey
ZHGVXMLALDQOSN-LBPRGKRZSA-N
Compound name
(3S)-4-benzyl-7-chloro-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.10294 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.11022 168.2
[M+Na]+ 323.09216 176.8
[M-H]- 299.09566 172.5
[M+NH4]+ 318.13676 181.4
[M+K]+ 339.06610 174.0
[M+H-H2O]+ 283.10020 159.8
[M+HCOO]- 345.10114 180.1
[M+CH3COO]- 359.11679 178.2
[M+Na-2H]- 321.07761 171.7
[M]+ 300.10239 164.8
[M]- 300.10349 164.8
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.