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

12
Patents

230.0579 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.065176 147.0
[M+Na]+ 253.047118 156.5
[M-H]- 229.050624 154.2
[M+NH4]+ 248.091723 165.0
[M+K]+ 269.021058 154.7
[M+H-H2O]+ 213.055160 141.3
[M+HCOO]- 275.056101 170.4
[M+CH3COO]- 289.071751 187.3
[M+Na-2H]- 251.032566 150.5
[M]+ 230.05735142 150.3
[M]- 230.05844858 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