CID 12310

2-pentyne

Structural Information

Molecular Formula
C5H8
SMILES
CCC#CC
InChI
InChI=1S/C5H8/c1-3-5-4-2/h3H2,1-2H3
InChIKey
NKTDTMONXHODTI-UHFFFAOYSA-N
Compound name
pent-2-yne
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

17669
Patents

68.0626 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 69.069876 109.8
[M+Na]+ 91.051818 120.1
[M-H]- 67.055324 110.1
[M+NH4]+ 86.096423 132.2
[M+K]+ 107.02576 119.0
[M+H-H2O]+ 51.059860 100.3
[M+HCOO]- 113.06080 128.6
[M+CH3COO]- 127.07645 172.3
[M+Na-2H]- 89.037266 117.3
[M]+ 68.062051 105.0
[M]- 68.063149 105.0
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