CID 37859175

3,4,7-trimethyl-1-benzofuran-2-carboxylic acid

Structural Information

Molecular Formula
C12H12O3
SMILES
CC1=C2C(=C(OC2=C(C=C1)C)C(=O)O)C
InChI
InChI=1S/C12H12O3/c1-6-4-5-7(2)10-9(6)8(3)11(15-10)12(13)14/h4-5H,1-3H3,(H,13,14)
InChIKey
RCCSQBNWYYICDI-UHFFFAOYSA-N
Compound name
3,4,7-trimethyl-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

204.07864 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.085916 140.5
[M+Na]+ 227.067858 152.3
[M-H]- 203.071364 146.1
[M+NH4]+ 222.112463 161.6
[M+K]+ 243.041798 150.5
[M+H-H2O]+ 187.075900 136.2
[M+HCOO]- 249.076841 163.6
[M+CH3COO]- 263.092491 185.8
[M+Na-2H]- 225.053306 145.4
[M]+ 204.07809142 145.9
[M]- 204.07918858 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

patents stripe