CID 95254

3243-42-3

Structural Information

Molecular Formula
C13H12O2
SMILES
C1=CC=C2C(=C1)C=CC=C2CCC(=O)O
InChI
InChI=1S/C13H12O2/c14-13(15)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2,(H,14,15)
InChIKey
PRLKVVMRQFFIOQ-UHFFFAOYSA-N
Compound name
3-naphthalen-1-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

460
Patents

200.08372 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.090996 142.1
[M+Na]+ 223.072938 149.7
[M-H]- 199.076444 145.3
[M+NH4]+ 218.117543 161.6
[M+K]+ 239.046878 146.0
[M+H-H2O]+ 183.080980 136.1
[M+HCOO]- 245.081921 163.4
[M+CH3COO]- 259.097571 183.4
[M+Na-2H]- 221.058386 149.1
[M]+ 200.08317142 142.2
[M]- 200.08426858 142.2
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