CID 136704

3-methyl-1-pentyne

Structural Information

Molecular Formula
C6H10
SMILES
CCC(C)C#C
InChI
InChI=1S/C6H10/c1-4-6(3)5-2/h1,6H,5H2,2-3H3
InChIKey
PLHJCCHSCFNKCC-UHFFFAOYSA-N
Compound name
3-methylpent-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9746
Patents

82.07825 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 83.085526 114.7
[M+Na]+ 105.06747 124.3
[M-H]- 81.070974 114.9
[M+NH4]+ 100.11207 136.5
[M+K]+ 121.04141 123.3
[M+H-H2O]+ 65.075510 105.0
[M+HCOO]- 127.07645 132.3
[M+CH3COO]- 141.09210 176.3
[M+Na-2H]- 103.05292 120.5
[M]+ 82.077701 109.7
[M]- 82.078799 109.7
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