CID 11264472

Methyl2-ethynyl-4,5-dimethoxybenzoate

Structural Information

Molecular Formula
C12H12O4
SMILES
COC1=C(C=C(C(=C1)C#C)C(=O)OC)OC
InChI
InChI=1S/C12H12O4/c1-5-8-6-10(14-2)11(15-3)7-9(8)12(13)16-4/h1,6-7H,2-4H3
InChIKey
WPODDXBIBIGKQG-UHFFFAOYSA-N
Compound name
methyl 2-ethynyl-4,5-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.07356 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08084 144.2
[M+Na]+ 243.06278 155.5
[M-H]- 219.06628 147.1
[M+NH4]+ 238.10738 161.1
[M+K]+ 259.03672 153.1
[M+H-H2O]+ 203.07082 132.6
[M+HCOO]- 265.07176 162.3
[M+CH3COO]- 279.08741 196.9
[M+Na-2H]- 241.04823 147.0
[M]+ 220.07301 144.1
[M]- 220.07411 144.1
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.