CID 11580282

Chembl206048

Structural Information

Molecular Formula
C17H17FN2O2
SMILES
CCCC1(CCC2=C1NC3=C2C(=C(C=C3C)F)C#N)C(=O)O
InChI
InChI=1S/C17H17FN2O2/c1-3-5-17(16(21)22)6-4-10-13-11(8-19)12(18)7-9(2)14(13)20-15(10)17/h7,20H,3-6H2,1-2H3,(H,21,22)
InChIKey
NNMAGWLGRCCEIE-UHFFFAOYSA-N
Compound name
8-cyano-7-fluoro-5-methyl-3-propyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

300.1274 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.13468 171.9
[M+Na]+ 323.11662 185.4
[M-H]- 299.12012 172.6
[M+NH4]+ 318.16122 190.7
[M+K]+ 339.09056 175.8
[M+H-H2O]+ 283.12466 159.7
[M+HCOO]- 345.12560 186.1
[M+CH3COO]- 359.14125 211.7
[M+Na-2H]- 321.10207 171.7
[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

literature stripe

Patent stripe

patents stripe