CID 2770986

121625-80-7

Structural Information

Molecular Formula
C12H14O4
SMILES
CC1=C(OC2=C1C(=O)CC(C2)(C)C)C(=O)O
InChI
InChI=1S/C12H14O4/c1-6-9-7(13)4-12(2,3)5-8(9)16-10(6)11(14)15/h4-5H2,1-3H3,(H,14,15)
InChIKey
AUDCUKXUYOTTBM-UHFFFAOYSA-N
Compound name
3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

222.0892 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 144.5
[M+Na]+ 245.078418 154.3
[M-H]- 221.081924 149.2
[M+NH4]+ 240.123023 166.4
[M+K]+ 261.052358 153.1
[M+H-H2O]+ 205.086460 141.1
[M+HCOO]- 267.087401 163.5
[M+CH3COO]- 281.103051 187.7
[M+Na-2H]- 243.063866 148.2
[M]+ 222.08865142 146.7
[M]- 222.08974858 146.7
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

No patent data available for this compound.