CID 6484626

878417-05-1

Structural Information

Molecular Formula
C12H12O3
SMILES
CC1=C(C2=C(C=C1)C(=C(O2)C(=O)O)C)C
InChI
InChI=1S/C12H12O3/c1-6-4-5-9-8(3)11(12(13)14)15-10(9)7(6)2/h4-5H,1-3H3,(H,13,14)
InChIKey
VJKQDNBXKMSKKV-UHFFFAOYSA-N
Compound name
3,6,7-trimethyl-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

204.07864 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.08592 140.5
[M+Na]+ 227.06786 152.3
[M-H]- 203.07136 146.1
[M+NH4]+ 222.11246 161.6
[M+K]+ 243.04180 150.5
[M+H-H2O]+ 187.07590 136.2
[M+HCOO]- 249.07684 163.6
[M+CH3COO]- 263.09249 185.8
[M+Na-2H]- 225.05331 145.4
[M]+ 204.07809 145.9
[M]- 204.07919 145.9
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

No patent data available for this compound.