CID 28645

2-chloro-5,6,7,9,10,14b-hexahydro-5-methylisoquino[2,1-d][1,4]benzodiazepine

Structural Information

Molecular Formula
C18H19ClN2
SMILES
CN1CCN2CCC3=CC=CC=C3C2C4=C1C=CC(=C4)Cl
InChI
InChI=1S/C18H19ClN2/c1-20-10-11-21-9-8-13-4-2-3-5-15(13)18(21)16-12-14(19)6-7-17(16)20/h2-7,12,18H,8-11H2,1H3
InChIKey
VJIOOEKUNBUDGM-UHFFFAOYSA-N
Compound name
2-chloro-5-methyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

298.1237 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.13098 167.7
[M+Na]+ 321.11292 177.0
[M-H]- 297.11642 171.6
[M+NH4]+ 316.15752 183.8
[M+K]+ 337.08686 173.0
[M+H-H2O]+ 281.12096 159.6
[M+HCOO]- 343.12190 177.3
[M+CH3COO]- 357.13755 177.8
[M+Na-2H]- 319.09837 173.4
[M]+ 298.12315 164.3
[M]- 298.12425 164.3
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.