CID 379185

Nsc663593

Structural Information

Molecular Formula
C20H14O4
SMILES
COC(=O)C1=CC=CC=C1C#CC#CC2=CC=CC=C2C(=O)OC
InChI
InChI=1S/C20H14O4/c1-23-19(21)17-13-7-5-11-15(17)9-3-4-10-16-12-6-8-14-18(16)20(22)24-2/h5-8,11-14H,1-2H3
InChIKey
IUYJHPJPPKTVJZ-UHFFFAOYSA-N
Compound name
methyl 2-[4-(2-methoxycarbonylphenyl)buta-1,3-diynyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

318.0892 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.09648 184.3
[M+Na]+ 341.07842 194.6
[M-H]- 317.08192 187.2
[M+NH4]+ 336.12302 193.2
[M+K]+ 357.05236 187.0
[M+H-H2O]+ 301.08646 168.5
[M+HCOO]- 363.08740 192.5
[M+CH3COO]- 377.10305 222.7
[M+Na-2H]- 339.06387 181.9
[M]+ 318.08865 177.3
[M]- 318.08975 177.3
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.