CID 363784

2-(1-methyl-2,6-dioxocyclohexyl)acetic acid

Structural Information

Molecular Formula
C9H12O4
SMILES
CC1(C(=O)CCCC1=O)CC(=O)O
InChI
InChI=1S/C9H12O4/c1-9(5-8(12)13)6(10)3-2-4-7(9)11/h2-5H2,1H3,(H,12,13)
InChIKey
RFKVXMNVANQFNE-UHFFFAOYSA-N
Compound name
2-(1-methyl-2,6-dioxocyclohexyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.07356 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.08084 135.7
[M+Na]+ 207.06278 142.9
[M-H]- 183.06628 138.0
[M+NH4]+ 202.10738 156.9
[M+K]+ 223.03672 141.8
[M+H-H2O]+ 167.07082 131.8
[M+HCOO]- 229.07176 154.9
[M+CH3COO]- 243.08741 178.1
[M+Na-2H]- 205.04823 139.5
[M]+ 184.07301 133.7
[M]- 184.07411 133.7
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

No patent data available for this compound.