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
2
Annotation Hits

0
References

4
Patents

234.1256 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 152.5
[M+Na]+ 257.11482 160.4
[M-H]- 233.11832 157.5
[M+NH4]+ 252.15942 172.5
[M+K]+ 273.08876 158.3
[M+H-H2O]+ 217.12286 147.9
[M+HCOO]- 279.12380 170.9
[M+CH3COO]- 293.13945 193.5
[M+Na-2H]- 255.10027 153.1
[M]+ 234.12505 153.0
[M]- 234.12615 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