CID 11602097

Chembl207436

Structural Information

Molecular Formula
C18H19FN2O2
SMILES
CCCCC1(CCC2=C1NC3=C2C(=C(C=C3C)F)C#N)C(=O)O
InChI
InChI=1S/C18H19FN2O2/c1-3-4-6-18(17(22)23)7-5-11-14-12(9-20)13(19)8-10(2)15(14)21-16(11)18/h8,21H,3-7H2,1-2H3,(H,22,23)
InChIKey
PJCITKIXTABVGF-UHFFFAOYSA-N
Compound name
3-butyl-8-cyano-7-fluoro-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

314.14307 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15035 175.9
[M+Na]+ 337.13229 188.9
[M-H]- 313.13579 176.4
[M+NH4]+ 332.17689 194.1
[M+K]+ 353.10623 179.2
[M+H-H2O]+ 297.14033 163.5
[M+HCOO]- 359.14127 189.8
[M+CH3COO]- 373.15692 214.3
[M+Na-2H]- 335.11774 175.2
[M]+ 314.14252 172.3
[M]- 314.14362 172.3
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