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

literature stripe

Patent stripe

patents stripe