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

18
Patents

126.06808 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.07536 124.6
[M+Na]+ 149.05730 133.9
[M-H]- 125.06080 124.6
[M+NH4]+ 144.10190 144.6
[M+K]+ 165.03124 133.3
[M+H-H2O]+ 109.06534 114.4
[M+HCOO]- 171.06628 141.6
[M+CH3COO]- 185.08193 181.7
[M+Na-2H]- 147.04275 128.5
[M]+ 126.06753 121.2
[M]- 126.06863 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