CID 11264472

Methyl 2-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

1
Patents

220.07356 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.080836 144.2
[M+Na]+ 243.062778 155.5
[M-H]- 219.066284 147.1
[M+NH4]+ 238.107383 161.1
[M+K]+ 259.036718 153.1
[M+H-H2O]+ 203.070820 132.6
[M+HCOO]- 265.071761 162.3
[M+CH3COO]- 279.087411 196.9
[M+Na-2H]- 241.048226 147.0
[M]+ 220.07301142 144.1
[M]- 220.07410858 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

patents stripe