CID 543061

21565-82-2

Structural Information

Molecular Formula
C6H8O2
SMILES
COC(=O)CCC#C
InChI
InChI=1S/C6H8O2/c1-3-4-5-6(7)8-2/h1H,4-5H2,2H3
InChIKey
WCSNOLUUFIWIHY-UHFFFAOYSA-N
Compound name
methyl pent-4-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

917
Patents

112.05243 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.05971 119.6
[M+Na]+ 135.04165 129.4
[M-H]- 111.04515 119.7
[M+NH4]+ 130.08625 140.1
[M+K]+ 151.01559 128.7
[M+H-H2O]+ 95.049690 109.5
[M+HCOO]- 157.05063 137.7
[M+CH3COO]- 171.06628 178.2
[M+Na-2H]- 133.02710 125.2
[M]+ 112.05188 116.4
[M]- 112.05298 116.4
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