CID 122752

2-(naphthalen-1-yl)propanoic acid

Structural Information

Molecular Formula
C13H12O2
SMILES
CC(C1=CC=CC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C13H12O2/c1-9(13(14)15)11-8-4-6-10-5-2-3-7-12(10)11/h2-9H,1H3,(H,14,15)
InChIKey
VKCNNDPZFOVURD-UHFFFAOYSA-N
Compound name
2-naphthalen-1-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

666
Patents

200.08372 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.090996 142.2
[M+Na]+ 223.072938 149.5
[M-H]- 199.076444 145.4
[M+NH4]+ 218.117543 161.6
[M+K]+ 239.046878 146.4
[M+H-H2O]+ 183.080980 136.4
[M+HCOO]- 245.081921 162.4
[M+CH3COO]- 259.097571 184.3
[M+Na-2H]- 221.058386 147.9
[M]+ 200.08317142 141.7
[M]- 200.08426858 141.7
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