CID 138948

4-methyl-1-pentyne

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8499
Patents

82.07825 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 83.085526 114.7
[M+Na]+ 105.067468 124.3
[M-H]- 81.070974 114.9
[M+NH4]+ 100.112073 136.5
[M+K]+ 121.041408 123.3
[M+H-H2O]+ 65.075510 105.0
[M+HCOO]- 127.076451 132.3
[M+CH3COO]- 141.092101 176.3
[M+Na-2H]- 103.052916 120.5
[M]+ 82.07770142 109.7
[M]- 82.07879858 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