CID 475622

258849-97-7

Structural Information

Molecular Formula
C17H25ClN2
SMILES
CC(C)C1CNC2=C(CN1CC=C(C)C)C=C(C=C2)Cl
InChI
InChI=1S/C17H25ClN2/c1-12(2)7-8-20-11-14-9-15(18)5-6-16(14)19-10-17(20)13(3)4/h5-7,9,13,17,19H,8,10-11H2,1-4H3
InChIKey
SCNPFWORCUBTDI-UHFFFAOYSA-N
Compound name
7-chloro-4-(3-methylbut-2-enyl)-3-propan-2-yl-1,2,3,5-tetrahydro-1,4-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.17062 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17790 165.7
[M+Na]+ 315.15984 171.7
[M-H]- 291.16334 166.5
[M+NH4]+ 310.20444 179.6
[M+K]+ 331.13378 169.7
[M+H-H2O]+ 275.16788 158.4
[M+HCOO]- 337.16882 174.4
[M+CH3COO]- 351.18447 204.1
[M+Na-2H]- 313.14529 165.9
[M]+ 292.17007 161.8
[M]- 292.17117 161.8
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.