CID 28373795

Akos000205339

Structural Information

Molecular Formula
C13H12FNO2
SMILES
CC1=CC=C(N1C2=C(C=C(C=C2)F)C(=O)O)C
InChI
InChI=1S/C13H12FNO2/c1-8-3-4-9(2)15(8)12-6-5-10(14)7-11(12)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKey
ZUOAIQWARYBAAY-UHFFFAOYSA-N
Compound name
2-(2,5-dimethylpyrrol-1-yl)-5-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.0852 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.09248 148.5
[M+Na]+ 256.07442 158.8
[M-H]- 232.07792 152.5
[M+NH4]+ 251.11902 166.8
[M+K]+ 272.04836 154.8
[M+H-H2O]+ 216.08246 141.2
[M+HCOO]- 278.08340 169.8
[M+CH3COO]- 292.09905 190.4
[M+Na-2H]- 254.05987 149.6
[M]+ 233.08465 148.8
[M]- 233.08575 148.8
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

No patent data available for this compound.