CID 3060060

3-(2-furanylcarbonyl)-alpha-methylbenzeneacetic acid

Structural Information

Molecular Formula
C14H12O4
SMILES
CC(C1=CC(=CC=C1)C(=O)C2=CC=CO2)C(=O)O
InChI
InChI=1S/C14H12O4/c1-9(14(16)17)10-4-2-5-11(8-10)13(15)12-6-3-7-18-12/h2-9H,1H3,(H,16,17)
InChIKey
IQUJSERCOKJJHL-UHFFFAOYSA-N
Compound name
2-[3-(furan-2-carbonyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

244.07356 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.080836 153.4
[M+Na]+ 267.062778 160.0
[M-H]- 243.066284 159.8
[M+NH4]+ 262.107383 170.0
[M+K]+ 283.036718 158.9
[M+H-H2O]+ 227.070820 147.2
[M+HCOO]- 289.071761 174.4
[M+CH3COO]- 303.087411 189.8
[M+Na-2H]- 265.048226 155.2
[M]+ 244.07301142 154.9
[M]- 244.07410858 154.9
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