CID 59444496

Methyl 2-methylpent-4-ynoate

Structural Information

Molecular Formula
C7H10O2
SMILES
CC(CC#C)C(=O)OC
InChI
InChI=1S/C7H10O2/c1-4-5-6(2)7(8)9-3/h1,6H,5H2,2-3H3
InChIKey
OLKZKTPKVOMJGQ-UHFFFAOYSA-N
Compound name
methyl 2-methylpent-4-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

126.06808 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.075356 124.6
[M+Na]+ 149.057298 133.9
[M-H]- 125.060804 124.6
[M+NH4]+ 144.101903 144.6
[M+K]+ 165.031238 133.3
[M+H-H2O]+ 109.065340 114.4
[M+HCOO]- 171.066281 141.6
[M+CH3COO]- 185.081931 181.7
[M+Na-2H]- 147.042746 128.5
[M]+ 126.06753142 121.2
[M]- 126.06862858 121.2
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