CID 495236

Nsc646224

Structural Information

Molecular Formula
C12H18O5
SMILES
CC(CC(=O)O)C1(CCCCC1=O)C(=O)OC
InChI
InChI=1S/C12H18O5/c1-8(7-10(14)15)12(11(16)17-2)6-4-3-5-9(12)13/h8H,3-7H2,1-2H3,(H,14,15)
InChIKey
VKMZPOWJLJXZIQ-UHFFFAOYSA-N
Compound name
3-(1-methoxycarbonyl-2-oxocyclohexyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.11542 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.12270 153.1
[M+Na]+ 265.10464 157.6
[M-H]- 241.10814 154.5
[M+NH4]+ 260.14924 171.4
[M+K]+ 281.07858 157.4
[M+H-H2O]+ 225.11268 148.5
[M+HCOO]- 287.11362 169.5
[M+CH3COO]- 301.12927 189.3
[M+Na-2H]- 263.09009 153.6
[M]+ 242.11487 152.0
[M]- 242.11597 152.0
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

No patent data available for this compound.