CID 221250

1185-96-2

Structural Information

Molecular Formula
C8H12O2
SMILES
CCC(C)(C#C)OC(=O)C
InChI
InChI=1S/C8H12O2/c1-5-8(4,6-2)10-7(3)9/h1H,6H2,2-4H3
InChIKey
DTLIDVRKEFPSGM-UHFFFAOYSA-N
Compound name
3-methylpent-1-yn-3-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

40
Patents

140.08372 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 130.4
[M+Na]+ 163.07294 139.9
[M-H]- 139.07644 130.6
[M+NH4]+ 158.11754 150.1
[M+K]+ 179.04688 139.2
[M+H-H2O]+ 123.08098 120.6
[M+HCOO]- 185.08192 146.6
[M+CH3COO]- 199.09757 183.9
[M+Na-2H]- 161.05839 135.4
[M]+ 140.08317 127.5
[M]- 140.08427 127.5
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

No patent data available for this compound.