CID 475602

7-chloro-3-methyl-4-propyl-1,3,4,5-tetrahydro-2h-1,4-benzodiazepin-2-one

Structural Information

Molecular Formula
C13H17ClN2O
SMILES
CCCN1CC2=C(C=CC(=C2)Cl)NC(=O)C1C
InChI
InChI=1S/C13H17ClN2O/c1-3-6-16-8-10-7-11(14)4-5-12(10)15-13(17)9(16)2/h4-5,7,9H,3,6,8H2,1-2H3,(H,15,17)
InChIKey
LUJARFXHNNQWRJ-UHFFFAOYSA-N
Compound name
7-chloro-3-methyl-4-propyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.10294 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11022 153.0
[M+Na]+ 275.09216 161.8
[M-H]- 251.09566 154.5
[M+NH4]+ 270.13676 168.6
[M+K]+ 291.06610 160.4
[M+H-H2O]+ 235.10020 146.0
[M+HCOO]- 297.10114 164.9
[M+CH3COO]- 311.11679 194.8
[M+Na-2H]- 273.07761 156.5
[M]+ 252.10239 150.6
[M]- 252.10349 150.6
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

No patent data available for this compound.