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 163.9
[M+Na]+ 313.07142 175.1
[M-H]- 289.07492 167.1
[M+NH4]+ 308.11602 181.3
[M+K]+ 329.04536 172.9
[M+H-H2O]+ 273.07946 157.6
[M+HCOO]- 335.08040 177.9
[M+CH3COO]- 349.09605 175.7
[M+Na-2H]- 311.05687 167.8
[M]+ 290.08165 167.1
[M]- 290.08275 167.1
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.