CID 3039502

2h-1,4-benzodiazepin-2-one, 1,3-dihydro-7-chloro-1,3-dimethyl-5-phenyl-, (s)-

Structural Information

Molecular Formula
C17H15ClN2O
SMILES
C[C@H]1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)C
InChI
InChI=1S/C17H15ClN2O/c1-11-17(21)20(2)15-9-8-13(18)10-14(15)16(19-11)12-6-4-3-5-7-12/h3-11H,1-2H3/t11-/m0/s1
InChIKey
VQGFUBIVEVVWQP-NSHDSACASA-N
Compound name
(3S)-7-chloro-1,3-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

298.08728 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.094556 166.6
[M+Na]+ 321.076498 177.4
[M-H]- 297.080004 172.9
[M+NH4]+ 316.121103 181.0
[M+K]+ 337.050438 175.4
[M+H-H2O]+ 281.084540 158.2
[M+HCOO]- 343.085481 181.2
[M+CH3COO]- 357.101131 178.2
[M+Na-2H]- 319.061946 170.8
[M]+ 298.08673142 166.6
[M]- 298.08782858 166.6
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