CID 59338

102395-73-3

Structural Information

Molecular Formula
C21H23ClN2O3
SMILES
CCC1C(=O)NC2=C(C=C(C=C2)Cl)C3N1CCC4=CC(=C(C=C34)OC)OC
InChI
InChI=1S/C21H23ClN2O3/c1-4-17-21(25)23-16-6-5-13(22)10-15(16)20-14-11-19(27-3)18(26-2)9-12(14)7-8-24(17)20/h5-6,9-11,17,20H,4,7-8H2,1-3H3,(H,23,25)
InChIKey
RGQCXZNGTYUKEJ-UHFFFAOYSA-N
Compound name
2-chloro-7-ethyl-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

386.1397 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14698 190.5
[M+Na]+ 409.12892 200.2
[M-H]- 385.13242 193.9
[M+NH4]+ 404.17352 203.1
[M+K]+ 425.10286 197.6
[M+H-H2O]+ 369.13696 182.6
[M+HCOO]- 431.13790 198.2
[M+CH3COO]- 445.15355 199.3
[M+Na-2H]- 407.11437 192.7
[M]+ 386.13915 191.0
[M]- 386.14025 191.0
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.