CID 3015856

Methyl 3,6-dimethyl-4-hydroxy-2-oxo-3-cyclohexene-1-carboxylate

Structural Information

Molecular Formula
C10H14O4
SMILES
CC1CC(=O)C(=C(C1C(=O)OC)O)C
InChI
InChI=1S/C10H14O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h5,8,12H,4H2,1-3H3
InChIKey
GRUZVKBJCPADAL-UHFFFAOYSA-N
Compound name
methyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

198.0892 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.09648 139.2
[M+Na]+ 221.07842 147.6
[M-H]- 197.08192 142.1
[M+NH4]+ 216.12302 158.6
[M+K]+ 237.05236 146.6
[M+H-H2O]+ 181.08646 134.4
[M+HCOO]- 243.08740 159.3
[M+CH3COO]- 257.10305 184.0
[M+Na-2H]- 219.06387 140.8
[M]+ 198.08865 140.0
[M]- 198.08975 140.0
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