CID 675756

3-(5-methylfuran-2-yl)propanoic acid

Structural Information

Molecular Formula
C8H10O3
SMILES
CC1=CC=C(O1)CCC(=O)O
InChI
InChI=1S/C8H10O3/c1-6-2-3-7(11-6)4-5-8(9)10/h2-3H,4-5H2,1H3,(H,9,10)
InChIKey
IGKLZYYMKYWZRS-UHFFFAOYSA-N
Compound name
3-(5-methylfuran-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

22
Patents

154.06299 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.070266 130.3
[M+Na]+ 177.052208 138.5
[M-H]- 153.055714 133.6
[M+NH4]+ 172.096813 151.3
[M+K]+ 193.026148 138.4
[M+H-H2O]+ 137.060250 125.6
[M+HCOO]- 199.061191 153.4
[M+CH3COO]- 213.076841 172.8
[M+Na-2H]- 175.037656 135.4
[M]+ 154.06244142 132.6
[M]- 154.06353858 132.6
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