CID 20580

1h-azepino(5,4,3-cd)indole-2-carboxylic acid, 3,4-dihydro-9-chloro-6-methyl-, ethyl ester, hydrochloride

Structural Information

Molecular Formula
C15H15ClN2O2
SMILES
CCOC(=O)C1=C2CCN=C(C3=C2C(=C(C=C3)Cl)N1)C
InChI
InChI=1S/C15H15ClN2O2/c1-3-20-15(19)13-10-6-7-17-8(2)9-4-5-11(16)14(18-13)12(9)10/h4-5,18H,3,6-7H2,1-2H3
InChIKey
BQIIMGIGFHJIEB-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9-pentaene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.0822 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.08948 158.5
[M+Na]+ 313.07142 170.9
[M+NH4]+ 308.11602 165.9
[M+K]+ 329.04536 167.1
[M-H]- 289.07492 159.0
[M+Na-2H]- 311.05687 162.6
[M]+ 290.08165 160.7
[M]- 290.08275 160.7
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.