CID 12309

1-pentyne

Structural Information

Molecular Formula
C5H8
SMILES
CCCC#C
InChI
InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3
InChIKey
IBXNCJKFFQIKKY-UHFFFAOYSA-N
Compound name
pent-1-yne
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

30
References

75959
Patents

68.0626 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 69.069876 109.5
[M+Na]+ 91.051818 119.7
[M-H]- 67.055324 109.8
[M+NH4]+ 86.096423 131.8
[M+K]+ 107.02576 118.6
[M+H-H2O]+ 51.059860 100.0
[M+HCOO]- 113.06080 128.2
[M+CH3COO]- 127.07645 172.9
[M+Na-2H]- 89.037266 117.0
[M]+ 68.062051 104.8
[M]- 68.063149 104.8
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