CID 29378

Brn 0667902

Structural Information

Molecular Formula
C18H20N2
SMILES
CN1CCN2CCC3=CC=CC=C3C2C4=CC=CC=C41
InChI
InChI=1S/C18H20N2/c1-19-12-13-20-11-10-14-6-2-3-7-15(14)18(20)16-8-4-5-9-17(16)19/h2-9,18H,10-13H2,1H3
InChIKey
KBFMNITYIDHUPK-UHFFFAOYSA-N
Compound name
5-methyl-7,9,10,14b-tetrahydro-6H-isoquinolino[2,1-d][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.16266 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.169936 161.2
[M+Na]+ 287.151878 168.1
[M-H]- 263.155384 165.3
[M+NH4]+ 282.196483 177.3
[M+K]+ 303.125818 165.2
[M+H-H2O]+ 247.159920 153.3
[M+HCOO]- 309.160861 175.0
[M+CH3COO]- 323.176511 171.3
[M+Na-2H]- 285.137326 168.0
[M]+ 264.16211142 155.4
[M]- 264.16320858 155.4
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.