CID 10725563

Methyl 2-acetylpent-4-ynoate

Structural Information

Molecular Formula
C8H10O3
SMILES
CC(=O)C(CC#C)C(=O)OC
InChI
InChI=1S/C8H10O3/c1-4-5-7(6(2)9)8(10)11-3/h1,7H,5H2,2-3H3
InChIKey
YJEMKJWWQWGHCA-UHFFFAOYSA-N
Compound name
methyl 2-acetylpent-4-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

154.06299 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.070266 131.3
[M+Na]+ 177.052208 140.2
[M-H]- 153.055714 131.1
[M+NH4]+ 172.096813 150.0
[M+K]+ 193.026148 139.7
[M+H-H2O]+ 137.060250 120.8
[M+HCOO]- 199.061191 147.4
[M+CH3COO]- 213.076841 186.1
[M+Na-2H]- 175.037656 133.4
[M]+ 154.06244142 128.2
[M]- 154.06353858 128.2
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