CID 226297

4,5-dimethyl-4-cyclohexene-1,2-dicarboxylic anhydride

Structural Information

Molecular Formula
C10H12O3
SMILES
CC1=C(CC2C(C1)C(=O)OC2=O)C
InChI
InChI=1S/C10H12O3/c1-5-3-7-8(4-6(5)2)10(12)13-9(7)11/h7-8H,3-4H2,1-2H3
InChIKey
UJYUDTPLHOZSGT-UHFFFAOYSA-N
Compound name
5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

126
Patents

180.07864 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 134.4
[M+Na]+ 203.06786 144.0
[M-H]- 179.07136 140.1
[M+NH4]+ 198.11246 156.8
[M+K]+ 219.04180 143.0
[M+H-H2O]+ 163.07590 130.4
[M+HCOO]- 225.07684 155.1
[M+CH3COO]- 239.09249 181.9
[M+Na-2H]- 201.05331 138.4
[M]+ 180.07809 135.1
[M]- 180.07919 135.1
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