CID 155875

2-(5-methylfuran-2-yl)acetic acid

Structural Information

Molecular Formula
C7H8O3
SMILES
CC1=CC=C(O1)CC(=O)O
InChI
InChI=1S/C7H8O3/c1-5-2-3-6(10-5)4-7(8)9/h2-3H,4H2,1H3,(H,8,9)
InChIKey
TZRHDOORWZCBGT-UHFFFAOYSA-N
Compound name
2-(5-methylfuran-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

140.04735 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.054626 125.5
[M+Na]+ 163.036568 134.2
[M-H]- 139.040074 129.0
[M+NH4]+ 158.081173 147.1
[M+K]+ 179.010508 134.3
[M+H-H2O]+ 123.044610 121.0
[M+HCOO]- 185.045551 148.9
[M+CH3COO]- 199.061201 169.8
[M+Na-2H]- 161.022016 131.2
[M]+ 140.04680142 127.4
[M]- 140.04789858 127.4
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