CID 11587498

Chembl441524

Structural Information

Molecular Formula
C17H17FN2O2
SMILES
CCCCC1(CCC2=C1NC3=C(C=CC(=C23)C#N)F)C(=O)O
InChI
InChI=1S/C17H17FN2O2/c1-2-3-7-17(16(21)22)8-6-11-13-10(9-19)4-5-12(18)14(13)20-15(11)17/h4-5,20H,2-3,6-8H2,1H3,(H,21,22)
InChIKey
ROLZHTZWLHLZCQ-UHFFFAOYSA-N
Compound name
3-butyl-8-cyano-5-fluoro-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

300.1274 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.13468 172.2
[M+Na]+ 323.11662 185.0
[M-H]- 299.12012 172.6
[M+NH4]+ 318.16122 190.7
[M+K]+ 339.09056 175.3
[M+H-H2O]+ 283.12466 159.6
[M+HCOO]- 345.12560 186.4
[M+CH3COO]- 359.14125 210.5
[M+Na-2H]- 321.10207 172.6
[M]+ 300.12685 168.0
[M]- 300.12795 168.0
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.