CID 53199

75230-89-6

Structural Information

Molecular Formula
C19H21N3O3
SMILES
COC1=C(C(=C2CCN3CC(=O)NC4=CC=CC=C4C3C2=C1)N)OC
InChI
InChI=1S/C19H21N3O3/c1-24-15-9-13-11(17(20)19(15)25-2)7-8-22-10-16(23)21-14-6-4-3-5-12(14)18(13)22/h3-6,9,18H,7-8,10,20H2,1-2H3,(H,21,23)
InChIKey
LSZDNIYWRSKGGA-UHFFFAOYSA-N
Compound name
11-amino-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

339.1583 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.16558 180.3
[M+Na]+ 362.14752 187.8
[M-H]- 338.15102 183.6
[M+NH4]+ 357.19212 192.9
[M+K]+ 378.12146 186.7
[M+H-H2O]+ 322.15556 172.2
[M+HCOO]- 384.15650 193.2
[M+CH3COO]- 398.17215 189.1
[M+Na-2H]- 360.13297 184.1
[M]+ 339.15775 176.4
[M]- 339.15885 176.4
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.