CID 379183

Nsc663591

Structural Information

Molecular Formula
C18H14O3
SMILES
COC(=O)C1=CC=CC=C1C#CC2=CC=CC=C2C(=C)O
InChI
InChI=1S/C18H14O3/c1-13(19)16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)18(20)21-2/h3-10,19H,1H2,2H3
InChIKey
KWPNQFFKGUFPFW-UHFFFAOYSA-N
Compound name
methyl 2-[2-[2-(1-hydroxyethenyl)phenyl]ethynyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.0943 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.10158 170.5
[M+Na]+ 301.08352 180.0
[M-H]- 277.08702 173.6
[M+NH4]+ 296.12812 183.7
[M+K]+ 317.05746 173.0
[M+H-H2O]+ 261.09156 157.3
[M+HCOO]- 323.09250 185.4
[M+CH3COO]- 337.10815 202.9
[M+Na-2H]- 299.06897 170.6
[M]+ 278.09375 164.9
[M]- 278.09485 164.9
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.