CID 4075215

7672-77-7

Structural Information

Molecular Formula
C14H18O3
SMILES
CC1C2C(C(C=C1C)C=C(C)C)C(=O)OC2=O
InChI
InChI=1S/C14H18O3/c1-7(2)5-10-6-8(3)9(4)11-12(10)14(16)17-13(11)15/h5-6,9-12H,1-4H3
InChIKey
WGCKYCGUJYPRCV-UHFFFAOYSA-N
Compound name
4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

246
Patents

234.1256 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 151.4
[M+Na]+ 257.11482 160.3
[M-H]- 233.11832 156.9
[M+NH4]+ 252.15942 171.8
[M+K]+ 273.08876 158.2
[M+H-H2O]+ 217.12286 147.3
[M+HCOO]- 279.12380 169.9
[M+CH3COO]- 293.13945 194.8
[M+Na-2H]- 255.10027 151.5
[M]+ 234.12505 152.5
[M]- 234.12615 152.5
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