CID 62323

2-methyl-1-buten-3-yne

Structural Information

Molecular Formula
C5H6
SMILES
CC(=C)C#C
InChI
InChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3
InChIKey
BOFLDKIFLIFLJA-UHFFFAOYSA-N
Compound name
2-methylbut-1-en-3-yne
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

1610
Patents

66.04695 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 67.054226 110.3
[M+Na]+ 89.036168 120.6
[M-H]- 65.039674 110.7
[M+NH4]+ 84.080773 132.5
[M+K]+ 105.01011 119.2
[M+H-H2O]+ 49.044210 100.8
[M+HCOO]- 111.04515 128.3
[M+CH3COO]- 125.06080 172.7
[M+Na-2H]- 87.021616 116.5
[M]+ 66.046401 104.3
[M]- 66.047499 104.3
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