CID 20205161

3-(propan-2-yl)furan-2-carboxylic acid

Structural Information

Molecular Formula
C8H10O3
SMILES
CC(C)C1=C(OC=C1)C(=O)O
InChI
InChI=1S/C8H10O3/c1-5(2)6-3-4-11-7(6)8(9)10/h3-5H,1-2H3,(H,9,10)
InChIKey
GGZQXYUJERMCMZ-UHFFFAOYSA-N
Compound name
3-propan-2-ylfuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

154.06299 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.070266 130.7
[M+Na]+ 177.052208 138.7
[M-H]- 153.055714 134.1
[M+NH4]+ 172.096813 151.6
[M+K]+ 193.026148 139.0
[M+H-H2O]+ 137.060250 126.1
[M+HCOO]- 199.061191 152.7
[M+CH3COO]- 213.076841 173.7
[M+Na-2H]- 175.037656 134.5
[M]+ 154.06244142 132.3
[M]- 154.06353858 132.3
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