CID 886729

3-(5-formylfuran-2-yl)-4-methylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
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 148.6
[M+Na]+ 253.04712 161.5
[M+NH4]+ 248.09172 155.7
[M+K]+ 269.02106 158.3
[M-H]- 229.05062 152.0
[M+Na-2H]- 251.03257 154.5
[M]+ 230.05735 151.2
[M]- 230.05845 151.2
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