CID 500306

Nsc689144

Structural Information

Molecular Formula
C17H16O3
SMILES
CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCC#C
InChI
InChI=1S/C17H16O3/c1-4-9-20-17(18)12(2)13-5-6-15-11-16(19-3)8-7-14(15)10-13/h1,5-8,10-12H,9H2,2-3H3
InChIKey
RPLLXWJHCSDOLS-UHFFFAOYSA-N
Compound name
prop-2-ynyl 2-(6-methoxynaphthalen-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.10995 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.117226 164.5
[M+Na]+ 291.099168 174.5
[M-H]- 267.102674 167.0
[M+NH4]+ 286.143773 180.0
[M+K]+ 307.073108 168.6
[M+H-H2O]+ 251.107210 151.9
[M+HCOO]- 313.108151 179.6
[M+CH3COO]- 327.123801 205.9
[M+Na-2H]- 289.084616 166.6
[M]+ 268.10940142 162.4
[M]- 268.11049858 162.4
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.