CID 797109

121625-78-3

Structural Information

Molecular Formula
C11H12O4
SMILES
CC1(CC2=C(C(=O)C1)C(=CO2)C(=O)O)C
InChI
InChI=1S/C11H12O4/c1-11(2)3-7(12)9-6(10(13)14)5-15-8(9)4-11/h5H,3-4H2,1-2H3,(H,13,14)
InChIKey
KOXFZRZSHOMWOM-UHFFFAOYSA-N
Compound name
6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

35
Patents

208.07356 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.080836 140.9
[M+Na]+ 231.062778 150.3
[M-H]- 207.066284 145.4
[M+NH4]+ 226.107383 163.1
[M+K]+ 247.036718 149.2
[M+H-H2O]+ 191.070820 137.3
[M+HCOO]- 253.071761 160.3
[M+CH3COO]- 267.087411 183.4
[M+Na-2H]- 229.048226 145.7
[M]+ 208.07301142 142.3
[M]- 208.07410858 142.3
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