CID 13389371

65456-67-9

Structural Information

Molecular Formula
C8H10O3
SMILES
CC1=C(CCCC1=O)C(=O)O
InChI
InChI=1S/C8H10O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H2,1H3,(H,10,11)
InChIKey
KUWAUXQEPROIHD-UHFFFAOYSA-N
Compound name
2-methyl-3-oxocyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

154.06299 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.070266 128.8
[M+Na]+ 177.052208 136.3
[M-H]- 153.055714 131.4
[M+NH4]+ 172.096813 149.4
[M+K]+ 193.026148 135.1
[M+H-H2O]+ 137.060250 124.1
[M+HCOO]- 199.061191 149.4
[M+CH3COO]- 213.076841 173.9
[M+Na-2H]- 175.037656 132.7
[M]+ 154.06244142 126.8
[M]- 154.06353858 126.8
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