CID 132992776

3-[7-chloro-2-(4-fluorophenyl)-1h-indol-3-yl]propanoic acid

Structural Information

Molecular Formula
C17H13ClFNO2
SMILES
C1=CC2=C(C(=C1)Cl)NC(=C2CCC(=O)O)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H13ClFNO2/c18-14-3-1-2-12-13(8-9-15(21)22)16(20-17(12)14)10-4-6-11(19)7-5-10/h1-7,20H,8-9H2,(H,21,22)
InChIKey
NIBPXVQRLRTNMT-UHFFFAOYSA-N
Compound name
3-[7-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

317.0619 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.06918 169.2
[M+Na]+ 340.05112 180.4
[M-H]- 316.05462 172.6
[M+NH4]+ 335.09572 185.1
[M+K]+ 356.02506 172.1
[M+H-H2O]+ 300.05916 161.8
[M+HCOO]- 362.06010 184.2
[M+CH3COO]- 376.07575 180.6
[M+Na-2H]- 338.03657 171.1
[M]+ 317.06135 171.6
[M]- 317.06245 171.6
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

patents stripe