CID 30443

3-chloro-1-butyne

Structural Information

Molecular Formula
C4H5Cl
SMILES
CC(C#C)Cl
InChI
InChI=1S/C4H5Cl/c1-3-4(2)5/h1,4H,2H3
InChIKey
PZFBULOUMNPBFA-UHFFFAOYSA-N
Compound name
3-chlorobut-1-yne
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

257
Patents

88.00798 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 89.015256 110.2
[M+Na]+ 110.99720 122.5
[M+NH4]+ 106.04180 116.3
[M+K]+ 126.97114 113.8
[M-H]- 87.000704 103.0
[M+Na-2H]- 108.98265 113.4
[M]+ 88.007431 109.3
[M]- 88.008529 109.3
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