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]+ 269.11723 164.5
[M+Na]+ 291.09917 174.5
[M-H]- 267.10267 167.0
[M+NH4]+ 286.14377 180.0
[M+K]+ 307.07311 168.6
[M+H-H2O]+ 251.10721 151.9
[M+HCOO]- 313.10815 179.6
[M+CH3COO]- 327.12380 205.9
[M+Na-2H]- 289.08462 166.6
[M]+ 268.10940 162.4
[M]- 268.11050 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.