CID 17274065

5-(5-formylfuran-2-yl)-2-methylbenzoic acid

Structural Information

Molecular Formula
C13H10O4
SMILES
CC1=C(C=C(C=C1)C2=CC=C(O2)C=O)C(=O)O
InChI
InChI=1S/C13H10O4/c1-8-2-3-9(6-11(8)13(15)16)12-5-4-10(7-14)17-12/h2-7H,1H3,(H,15,16)
InChIKey
HKNPVCQQDJXOGA-UHFFFAOYSA-N
Compound name
5-(5-formylfuran-2-yl)-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

230.0579 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.06518 147.0
[M+Na]+ 253.04712 156.5
[M-H]- 229.05062 154.2
[M+NH4]+ 248.09172 165.0
[M+K]+ 269.02106 154.7
[M+H-H2O]+ 213.05516 141.3
[M+HCOO]- 275.05610 170.4
[M+CH3COO]- 289.07175 187.3
[M+Na-2H]- 251.03257 150.5
[M]+ 230.05735 150.3
[M]- 230.05845 150.3
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