CID 19373902

2-(3-methylfuran-2-yl)acetic acid

Structural Information

Molecular Formula
C7H8O3
SMILES
CC1=C(OC=C1)CC(=O)O
InChI
InChI=1S/C7H8O3/c1-5-2-3-10-6(5)4-7(8)9/h2-3H,4H2,1H3,(H,8,9)
InChIKey
CBSHDIOVDAMDFJ-UHFFFAOYSA-N
Compound name
2-(3-methylfuran-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

140.04735 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.05463 125.5
[M+Na]+ 163.03657 134.2
[M-H]- 139.04007 129.0
[M+NH4]+ 158.08117 147.1
[M+K]+ 179.01051 134.3
[M+H-H2O]+ 123.04461 121.0
[M+HCOO]- 185.04555 148.9
[M+CH3COO]- 199.06120 169.8
[M+Na-2H]- 161.02202 131.2
[M]+ 140.04680 127.4
[M]- 140.04790 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

No literature data available for this compound.

Patent stripe

patents stripe