CID 3079680

9h-pyrido(3,4-b)indole-3-carboxylic acid, pentyl ester, monohydrochloride

Structural Information

Molecular Formula
C17H18N2O2
SMILES
CCCCCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
InChI
InChI=1S/C17H18N2O2/c1-2-3-6-9-21-17(20)15-10-13-12-7-4-5-8-14(12)19-16(13)11-18-15/h4-5,7-8,10-11,19H,2-3,6,9H2,1H3
InChIKey
IYSUXYSDUIJOMQ-UHFFFAOYSA-N
Compound name
pentyl 9H-pyrido[3,4-b]indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

282.13684 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.14412 166.4
[M+Na]+ 305.12606 175.4
[M-H]- 281.12956 168.0
[M+NH4]+ 300.17066 183.0
[M+K]+ 321.10000 169.8
[M+H-H2O]+ 265.13410 158.3
[M+HCOO]- 327.13504 185.6
[M+CH3COO]- 341.15069 177.6
[M+Na-2H]- 303.11151 171.7
[M]+ 282.13629 170.2
[M]- 282.13739 170.2
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

patents stripe