CID 69019

3-methyl-1-butyne

Structural Information

Molecular Formula
C5H8
SMILES
CC(C)C#C
InChI
InChI=1S/C5H8/c1-4-5(2)3/h1,5H,2-3H3
InChIKey
USCSRAJGJYMJFZ-UHFFFAOYSA-N
Compound name
3-methylbut-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17650
Patents

68.0626 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 69.069876 111.5
[M+Na]+ 91.051818 122.9
[M+NH4]+ 86.096423 117.2
[M+K]+ 107.02576 114.5
[M-H]- 67.055324 104.2
[M+Na-2H]- 89.037266 114.2
[M]+ 68.062051 110.2
[M]- 68.063149 110.2
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