CID 49717

Brn 0679455

Structural Information

Molecular Formula
C18H18N2O
SMILES
CN1C(=O)CN2CCC3=CC=CC=C3C2C4=CC=CC=C41
InChI
InChI=1S/C18H18N2O/c1-19-16-9-5-4-8-15(16)18-14-7-3-2-6-13(14)10-11-20(18)12-17(19)21/h2-9,18H,10-12H2,1H3
InChIKey
JMIWQXKMVWZPCM-UHFFFAOYSA-N
Compound name
5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1419 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.14918 164.1
[M+Na]+ 301.13112 172.0
[M-H]- 277.13462 168.6
[M+NH4]+ 296.17572 179.9
[M+K]+ 317.10506 169.5
[M+H-H2O]+ 261.13916 156.3
[M+HCOO]- 323.14010 178.2
[M+CH3COO]- 337.15575 174.4
[M+Na-2H]- 299.11657 170.3
[M]+ 278.14135 159.4
[M]- 278.14245 159.4
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.