CID 11493106

Chembl206150

Structural Information

Molecular Formula
C18H20N2O2
SMILES
CCCCC1(CCC2=C1NC3=C(C=CC(=C23)C#N)C)C(=O)O
InChI
InChI=1S/C18H20N2O2/c1-3-4-8-18(17(21)22)9-7-13-14-12(10-19)6-5-11(2)15(14)20-16(13)18/h5-6,20H,3-4,7-9H2,1-2H3,(H,21,22)
InChIKey
VQOPOVBNNLJNSI-UHFFFAOYSA-N
Compound name
3-butyl-8-cyano-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

296.15247 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.15975 175.6
[M+Na]+ 319.14169 188.0
[M-H]- 295.14519 177.1
[M+NH4]+ 314.18629 194.4
[M+K]+ 335.11563 178.4
[M+H-H2O]+ 279.14973 163.7
[M+HCOO]- 341.15067 190.4
[M+CH3COO]- 355.16632 210.8
[M+Na-2H]- 317.12714 175.9
[M]+ 296.15192 172.6
[M]- 296.15302 172.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe