CID 25067323

955884-97-6

Structural Information

Molecular Formula
C12H14O4
SMILES
CC1(CC2=C(C=C(C=C2O1)C(=O)OC)O)C
InChI
InChI=1S/C12H14O4/c1-12(2)6-8-9(13)4-7(11(14)15-3)5-10(8)16-12/h4-5,13H,6H2,1-3H3
InChIKey
NEJMNNJFWLVHHF-UHFFFAOYSA-N
Compound name
methyl 4-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

222.0892 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 145.6
[M+Na]+ 245.078418 155.4
[M-H]- 221.081924 150.4
[M+NH4]+ 240.123023 167.5
[M+K]+ 261.052358 154.6
[M+H-H2O]+ 205.086460 141.7
[M+HCOO]- 267.087401 166.0
[M+CH3COO]- 281.103051 186.2
[M+Na-2H]- 243.063866 150.8
[M]+ 222.08865142 149.5
[M]- 222.08974858 149.5
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