CID 69916

785-17-1

Structural Information

Molecular Formula
C14H16O3
SMILES
C1CCC2=C(C1)C=CC(=C2)C(=O)CCC(=O)O
InChI
InChI=1S/C14H16O3/c15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12/h5-6,9H,1-4,7-8H2,(H,16,17)
InChIKey
KTIOSKUXBNFTFX-UHFFFAOYSA-N
Compound name
4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

49
Patents

232.10994 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.117216 151.5
[M+Na]+ 255.099158 156.4
[M-H]- 231.102664 153.7
[M+NH4]+ 250.143763 169.3
[M+K]+ 271.073098 153.5
[M+H-H2O]+ 215.107200 145.3
[M+HCOO]- 277.108141 168.8
[M+CH3COO]- 291.123791 189.3
[M+Na-2H]- 253.084606 154.8
[M]+ 232.10939142 149.2
[M]- 232.11048858 149.2
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.