CID 377485

Nsc658953

Structural Information

Molecular Formula
C15H19ClN2O
SMILES
CC1CC(=O)NC2=C(N1CC=C(C)C)C=CC(=C2)Cl
InChI
InChI=1S/C15H19ClN2O/c1-10(2)6-7-18-11(3)8-15(19)17-13-9-12(16)4-5-14(13)18/h4-6,9,11H,7-8H2,1-3H3,(H,17,19)
InChIKey
IOCUYXCEXAOKSZ-UHFFFAOYSA-N
Compound name
7-chloro-2-methyl-1-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1186 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12588 160.1
[M+Na]+ 301.10782 168.1
[M-H]- 277.11132 161.5
[M+NH4]+ 296.15242 174.6
[M+K]+ 317.08176 166.3
[M+H-H2O]+ 261.11586 153.0
[M+HCOO]- 323.11680 170.6
[M+CH3COO]- 337.13245 199.9
[M+Na-2H]- 299.09327 161.6
[M]+ 278.11805 157.0
[M]- 278.11915 157.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.