CID 54912

Brn 0712218

Structural Information

Molecular Formula
C19H19ClN2O3
SMILES
COC1=C(C=C2C3C4=C(C=C(C=C4)Cl)NC(=O)CN3CCC2=C1)OC
InChI
InChI=1S/C19H19ClN2O3/c1-24-16-7-11-5-6-22-10-18(23)21-15-8-12(20)3-4-13(15)19(22)14(11)9-17(16)25-2/h3-4,7-9,19H,5-6,10H2,1-2H3,(H,21,23)
InChIKey
VTYQCFUJOKUXOX-UHFFFAOYSA-N
Compound name
3-chloro-12,13-dimethoxy-7,9,10,14b-tetrahydro-5H-isoquinolino[2,1-d][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.10843 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.11571 181.0
[M+Na]+ 381.09765 190.8
[M-H]- 357.10115 184.4
[M+NH4]+ 376.14225 194.5
[M+K]+ 397.07159 188.4
[M+H-H2O]+ 341.10569 173.3
[M+HCOO]- 403.10663 189.5
[M+CH3COO]- 417.12228 190.4
[M+Na-2H]- 379.08310 185.0
[M]+ 358.10788 180.6
[M]- 358.10898 180.6
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.