CID 43950

62206-00-2

Structural Information

Molecular Formula
C25H23ClN2O2
SMILES
COC1=C(C=C2C3C4=C(C=CC(=C4)Cl)N=C(CN3CCC2=C1)C5=CC=CC=C5)OC
InChI
InChI=1S/C25H23ClN2O2/c1-29-23-12-17-10-11-28-15-22(16-6-4-3-5-7-16)27-21-9-8-18(26)13-20(21)25(28)19(17)14-24(23)30-2/h3-9,12-14,25H,10-11,15H2,1-2H3
InChIKey
JGKYITUCSFGHGO-UHFFFAOYSA-N
Compound name
2-chloro-12,13-dimethoxy-6-phenyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.1448 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.15208 202.5
[M+Na]+ 441.13402 212.3
[M-H]- 417.13752 209.6
[M+NH4]+ 436.17862 213.7
[M+K]+ 457.10796 208.6
[M+H-H2O]+ 401.14206 192.3
[M+HCOO]- 463.14300 212.4
[M+CH3COO]- 477.15865 211.0
[M+Na-2H]- 439.11947 206.1
[M]+ 418.14425 203.5
[M]- 418.14535 203.5
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.