CID 96227

Allenolic acid

Structural Information

Molecular Formula
C13H12O3
SMILES
C1=CC2=C(C=CC(=C2)O)C=C1CCC(=O)O
InChI
InChI=1S/C13H12O3/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h1,3-5,7-8,14H,2,6H2,(H,15,16)
InChIKey
NHGXZNWPADXVOA-UHFFFAOYSA-N
Compound name
3-(6-hydroxynaphthalen-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

45
References

277
Patents

216.07864 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.085916 145.3
[M+Na]+ 239.067858 153.3
[M-H]- 215.071364 147.4
[M+NH4]+ 234.112463 163.7
[M+K]+ 255.041798 149.5
[M+H-H2O]+ 199.075900 139.6
[M+HCOO]- 261.076841 165.2
[M+CH3COO]- 275.092491 184.2
[M+Na-2H]- 237.053306 151.2
[M]+ 216.07809142 145.5
[M]- 216.07918858 145.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe