CID 53940530

Methyl 2-methylbut-3-ynoate

Structural Information

Molecular Formula
C6H8O2
SMILES
CC(C#C)C(=O)OC
InChI
InChI=1S/C6H8O2/c1-4-5(2)6(7)8-3/h1,5H,2-3H3
InChIKey
IXLXCUWRPMTLOH-UHFFFAOYSA-N
Compound name
methyl 2-methylbut-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

112.05243 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.05971 120.5
[M+Na]+ 135.04165 130.2
[M-H]- 111.04515 120.7
[M+NH4]+ 130.08625 141.0
[M+K]+ 151.01559 129.8
[M+H-H2O]+ 95.049690 110.5
[M+HCOO]- 157.05063 137.8
[M+CH3COO]- 171.06628 179.0
[M+Na-2H]- 133.02710 124.9
[M]+ 112.05188 116.8
[M]- 112.05298 116.8
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