CID 13393711

52079-10-4

Structural Information

Molecular Formula
C13H12O3
SMILES
C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O
InChI
InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16)/t8-/m0/s1
InChIKey
XWJUDDGELKXYNO-QMMMGPOBSA-N
Compound name
(2S)-2-(6-hydroxynaphthalen-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

32
References

226
Patents

216.07864 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.08592 145.3
[M+Na]+ 239.06786 153.0
[M-H]- 215.07136 147.5
[M+NH4]+ 234.11246 163.6
[M+K]+ 255.04180 149.7
[M+H-H2O]+ 199.07590 139.8
[M+HCOO]- 261.07684 164.2
[M+CH3COO]- 275.09249 185.1
[M+Na-2H]- 237.05331 150.0
[M]+ 216.07809 144.9
[M]- 216.07919 144.9
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.