CID 2834388

3-(2-naphthyl)prop-2-ynoic acid

Structural Information

Molecular Formula
C13H8O2
SMILES
C1=CC=C2C=C(C=CC2=C1)C#CC(=O)O
InChI
InChI=1S/C13H8O2/c14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-5,7,9H,(H,14,15)
InChIKey
XWMRRMQMFPBLTP-UHFFFAOYSA-N
Compound name
3-naphthalen-2-ylprop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

196.05243 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.05971 147.1
[M+Na]+ 219.04165 158.1
[M-H]- 195.04515 148.8
[M+NH4]+ 214.08625 164.7
[M+K]+ 235.01559 151.2
[M+H-H2O]+ 179.04969 135.6
[M+HCOO]- 241.05063 162.9
[M+CH3COO]- 255.06628 188.6
[M+Na-2H]- 217.02710 152.4
[M]+ 196.05188 141.0
[M]- 196.05298 141.0
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.