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]+ 223.09648 144.5
[M+Na]+ 245.07842 154.3
[M-H]- 221.08192 149.2
[M+NH4]+ 240.12302 166.4
[M+K]+ 261.05236 153.1
[M+H-H2O]+ 205.08646 141.1
[M+HCOO]- 267.08740 163.5
[M+CH3COO]- 281.10305 187.7
[M+Na-2H]- 243.06387 148.2
[M]+ 222.08865 146.7
[M]- 222.08975 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.