CID 385627

Nsc676967

Structural Information

Molecular Formula
C19H18O5
SMILES
COC1=C(C(=CC=C1)OC)C#CC2=C(C=CC=C2OC)C(=O)OC
InChI
InChI=1S/C19H18O5/c1-21-16-8-5-7-14(19(20)24-4)13(16)11-12-15-17(22-2)9-6-10-18(15)23-3/h5-10H,1-4H3
InChIKey
ZXCPIRNNOGPRIA-UHFFFAOYSA-N
Compound name
methyl 2-[2-(2,6-dimethoxyphenyl)ethynyl]-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.11542 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12270 175.4
[M+Na]+ 349.10464 186.0
[M-H]- 325.10814 180.2
[M+NH4]+ 344.14924 188.1
[M+K]+ 365.07858 181.5
[M+H-H2O]+ 309.11268 161.6
[M+HCOO]- 371.11362 192.5
[M+CH3COO]- 385.12927 213.6
[M+Na-2H]- 347.09009 175.9
[M]+ 326.11487 176.3
[M]- 326.11597 176.3
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.