CID 7846

1-butyne

Structural Information

Molecular Formula
C4H6
SMILES
CCC#C
InChI
InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3
InChIKey
KDKYADYSIPSCCQ-UHFFFAOYSA-N
Compound name
but-1-yne
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

29
References

68879
Patents

54.04695 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 55.054226 107.3
[M+Na]+ 77.036168 119.2
[M+NH4]+ 72.080773 113.3
[M+K]+ 93.010108 110.3
[M-H]- 53.039674 100.2
[M+Na-2H]- 75.021616 110.6
[M]+ 54.046401 106.1
[M]- 54.047499 106.1
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