CID 85572

1,3-isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-4-(3-methyl-2-butenyl)-

Structural Information

Molecular Formula
C14H18O3
SMILES
CC1=CCC2C(C1CC=C(C)C)C(=O)OC2=O
InChI
InChI=1S/C14H18O3/c1-8(2)4-6-10-9(3)5-7-11-12(10)14(16)17-13(11)15/h4-5,10-12H,6-7H2,1-3H3
InChIKey
KPKSFNJCYGUOHN-UHFFFAOYSA-N
Compound name
5-methyl-4-(3-methylbut-2-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5
Patents

234.1256 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.132876 152.5
[M+Na]+ 257.114818 160.4
[M-H]- 233.118324 157.5
[M+NH4]+ 252.159423 172.5
[M+K]+ 273.088758 158.3
[M+H-H2O]+ 217.122860 147.9
[M+HCOO]- 279.123801 170.9
[M+CH3COO]- 293.139451 193.5
[M+Na-2H]- 255.100266 153.1
[M]+ 234.12505142 153.0
[M]- 234.12614858 153.0
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