CID 122070

103253-15-2

Structural Information

Molecular Formula

C₂₁H₂₁ClFNO₂

SMILES

CC1=C(N(C2=C1C=C(C=C2)F)CC3=CC=C(C=C3)Cl)CC(C)(C)C(=O)O

InChI

InChI=1S/C21H21ClFNO2/c1-13-17-10-16(23)8-9-18(17)24(12-14-4-6-15(22)7-5-14)19(13)11-21(2,3)20(25)26/h4-10H,11-12H2,1-3H3,(H,25,26)

InChIKey

JLPYLHLUHJOPNL-UHFFFAOYSA-N

Compound name

3-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl]-2,2-dimethylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 26
References: 130
Patents: 373.12448 Da
Monoisotopic Mass: 5.4
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]+	374.131756	188.7
[M+Na]+	396.113698	199.7
[M-H]-	372.117204	193.4
[M+NH4]+	391.158303	203.4
[M+K]+	412.087638	192.1
[M+H-H2O]+	356.121740	181.0
[M+HCOO]-	418.122681	202.1
[M+CH3COO]-	432.138331	216.9
[M+Na-2H]-	394.099146	189.0
[M]+	373.12393142	194.1
[M]-	373.12502858	194.1

Literature stripe

literature stripe

Patent stripe

patents stripe