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

12
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

literature stripe

Patent stripe

patents stripe