CID 75974

2-furanacetic acid

Structural Information

Molecular Formula
C6H6O3
SMILES
C1=COC(=C1)CC(=O)O
InChI
InChI=1S/C6H6O3/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
InChIKey
VYSRZETUSAOIMP-UHFFFAOYSA-N
Compound name
2-(furan-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

970
Patents

126.03169 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.03897 121.5
[M+Na]+ 149.02091 129.6
[M-H]- 125.02441 124.7
[M+NH4]+ 144.06551 143.3
[M+K]+ 164.99485 130.0
[M+H-H2O]+ 109.02895 116.9
[M+HCOO]- 171.02989 145.2
[M+CH3COO]- 185.04554 165.6
[M+Na-2H]- 147.00636 128.3
[M]+ 126.03114 122.7
[M]- 126.03224 122.7
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