CID 7131507

2,4,5-trimethylfuran-3-carboxylic acid

Structural Information

Molecular Formula
C8H10O3
SMILES
CC1=C(OC(=C1C(=O)O)C)C
InChI
InChI=1S/C8H10O3/c1-4-5(2)11-6(3)7(4)8(9)10/h1-3H3,(H,9,10)
InChIKey
BAZBYDHOWMSZBD-UHFFFAOYSA-N
Compound name
2,4,5-trimethylfuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

123
Patents

154.06299 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.070266 128.4
[M+Na]+ 177.052208 138.5
[M-H]- 153.055714 132.5
[M+NH4]+ 172.096813 150.1
[M+K]+ 193.026148 138.4
[M+H-H2O]+ 137.060250 124.4
[M+HCOO]- 199.061191 151.5
[M+CH3COO]- 213.076841 175.3
[M+Na-2H]- 175.037656 132.3
[M]+ 154.06244142 131.5
[M]- 154.06353858 131.5
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