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: 6
Patents: 300.1274 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe