CID 3039301

2-[1-(4-fluorophenyl)-2,5-dimethyl-1h-pyrrol-3-yl]acetic acid

Structural Information

Molecular Formula
C14H14FNO2
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)F)C)CC(=O)O
InChI
InChI=1S/C14H14FNO2/c1-9-7-11(8-14(17)18)10(2)16(9)13-5-3-12(15)4-6-13/h3-7H,8H2,1-2H3,(H,17,18)
InChIKey
MUUKTZUQKRDEPH-UHFFFAOYSA-N
Compound name
2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

247.10086 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.10814 153.2
[M+Na]+ 270.09008 163.0
[M-H]- 246.09358 157.1
[M+NH4]+ 265.13468 170.9
[M+K]+ 286.06402 158.9
[M+H-H2O]+ 230.09812 145.7
[M+HCOO]- 292.09906 174.2
[M+CH3COO]- 306.11471 193.4
[M+Na-2H]- 268.07553 153.8
[M]+ 247.10031 153.8
[M]- 247.10141 153.8
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