CID 475621

258849-96-6

Structural Information

Molecular Formula
C17H23ClN2O
SMILES
CC(C)C1C(=O)NC2=C(CN1CC=C(C)C)C=C(C=C2)Cl
InChI
InChI=1S/C17H23ClN2O/c1-11(2)7-8-20-10-13-9-14(18)5-6-15(13)19-17(21)16(20)12(3)4/h5-7,9,12,16H,8,10H2,1-4H3,(H,19,21)
InChIKey
ZPOKQPFGUTYRET-UHFFFAOYSA-N
Compound name
7-chloro-4-(3-methylbut-2-enyl)-3-propan-2-yl-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

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15718 167.4
[M+Na]+ 329.13912 174.5
[M-H]- 305.14262 168.7
[M+NH4]+ 324.18372 181.0
[M+K]+ 345.11306 172.8
[M+H-H2O]+ 289.14716 160.3
[M+HCOO]- 351.14810 176.6
[M+CH3COO]- 365.16375 206.4
[M+Na-2H]- 327.12457 167.0
[M]+ 306.14935 164.6
[M]- 306.15045 164.6
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.