CID 4620160

1,3-dimethyl 2-(prop-2-yn-1-yl)propanedioate

Structural Information

Molecular Formula
C8H10O4
SMILES
COC(=O)C(CC#C)C(=O)OC
InChI
InChI=1S/C8H10O4/c1-4-5-6(7(9)11-2)8(10)12-3/h1,6H,5H2,2-3H3
InChIKey
PWQAXFWWMXTVFT-UHFFFAOYSA-N
Compound name
dimethyl 2-prop-2-ynylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

170.0579 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.06518 133.6
[M+Na]+ 193.04712 142.4
[M-H]- 169.05062 133.4
[M+NH4]+ 188.09172 151.8
[M+K]+ 209.02106 142.5
[M+H-H2O]+ 153.05516 122.9
[M+HCOO]- 215.05610 150.0
[M+CH3COO]- 229.07175 187.3
[M+Na-2H]- 191.03257 135.8
[M]+ 170.05735 131.8
[M]- 170.05845 131.8
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