CID 3015856

Methyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-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 141.7
[M+Na]+ 221.07842 152.5
[M+NH4]+ 216.12302 148.4
[M+K]+ 237.05236 148.5
[M-H]- 197.08192 141.7
[M+Na-2H]- 219.06387 144.6
[M]+ 198.08865 142.9
[M]- 198.08975 142.9
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