CID 221250

3-methylpent-1-yn-3-yl acetate

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

56
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

literature stripe

Patent stripe

patents stripe