CID 11716351

Chembl207252

Structural Information

Molecular Formula
C17H15FN2O2
SMILES
CC1=CC(=C(C2=C1NC3=C2CCC3(CC=C)C(=O)O)C#N)F
InChI
InChI=1S/C17H15FN2O2/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/h3,7,20H,1,4-6H2,2H3,(H,21,22)
InChIKey
YBEFUBSZGDRNEE-UHFFFAOYSA-N
Compound name
8-cyano-7-fluoro-5-methyl-3-prop-2-enyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

298.11176 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.119036 172.2
[M+Na]+ 321.100978 185.9
[M-H]- 297.104484 172.9
[M+NH4]+ 316.145583 190.9
[M+K]+ 337.074918 175.8
[M+H-H2O]+ 281.109020 160.0
[M+HCOO]- 343.109961 186.5
[M+CH3COO]- 357.125611 211.0
[M+Na-2H]- 319.086426 171.9
[M]+ 298.11121142 167.6
[M]- 298.11230858 167.6
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