CID 475605

258849-80-8

Structural Information

Molecular Formula
C17H23ClN2O
SMILES
CCC(=CCN1CC2=C(C=CC(=C2)Cl)NC(=O)C1C)CC
InChI
InChI=1S/C17H23ClN2O/c1-4-13(5-2)8-9-20-11-14-10-15(18)6-7-16(14)19-17(21)12(20)3/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,19,21)
InChIKey
PVOHVFQQRUJWEH-UHFFFAOYSA-N
Compound name
7-chloro-4-(3-ethylpent-2-enyl)-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

306.1499 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15718 168.9
[M+Na]+ 329.13912 176.1
[M-H]- 305.14262 169.9
[M+NH4]+ 324.18372 182.4
[M+K]+ 345.11306 173.8
[M+H-H2O]+ 289.14716 161.4
[M+HCOO]- 351.14810 178.8
[M+CH3COO]- 365.16375 205.5
[M+Na-2H]- 327.12457 169.3
[M]+ 306.14935 166.5
[M]- 306.15045 166.5
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.