CID 12980

Dimethyl acetylenedicarboxylate

Structural Information

Molecular Formula
C6H6O4
SMILES
COC(=O)C#CC(=O)OC
InChI
InChI=1S/C6H6O4/c1-9-5(7)3-4-6(8)10-2/h1-2H3
InChIKey
VHILMKFSCRWWIJ-UHFFFAOYSA-N
Compound name
dimethyl but-2-ynedioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

165
References

6390
Patents

142.02661 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.03389 125.3
[M+Na]+ 165.01583 135.2
[M-H]- 141.01933 125.4
[M+NH4]+ 160.06043 144.7
[M+K]+ 180.98977 135.3
[M+H-H2O]+ 125.02387 114.9
[M+HCOO]- 187.02481 143.1
[M+CH3COO]- 201.04046 179.9
[M+Na-2H]- 163.00128 129.6
[M]+ 142.02606 123.2
[M]- 142.02716 123.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe