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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.13176 188.7
[M+Na]+ 396.11370 199.7
[M-H]- 372.11720 193.4
[M+NH4]+ 391.15830 203.4
[M+K]+ 412.08764 192.1
[M+H-H2O]+ 356.12174 181.0
[M+HCOO]- 418.12268 202.1
[M+CH3COO]- 432.13833 216.9
[M+Na-2H]- 394.09915 189.0
[M]+ 373.12393 194.1
[M]- 373.12503 194.1
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.