CID 45079420

147676-00-4

Structural Information

Molecular Formula
C8H6O3
SMILES
COC(=O)C#CC1=COC=C1
InChI
InChI=1S/C8H6O3/c1-10-8(9)3-2-7-4-5-11-6-7/h4-6H,1H3
InChIKey
OHQKPRGBXDXNIQ-UHFFFAOYSA-N
Compound name
methyl 3-(furan-3-yl)prop-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

150.0317 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.03898 129.1
[M+Na]+ 173.02092 139.9
[M-H]- 149.02442 131.8
[M+NH4]+ 168.06552 148.4
[M+K]+ 188.99486 138.4
[M+H-H2O]+ 133.02896 117.6
[M+HCOO]- 195.02990 147.9
[M+CH3COO]- 209.04555 179.9
[M+Na-2H]- 171.00637 134.4
[M]+ 150.03115 126.4
[M]- 150.03225 126.4
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.