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
4
Annotation Hits

1
References

342
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 111.7
[M+Na]+ 110.997198 122.9
[M-H]- 87.000704 112.0
[M+NH4]+ 106.041803 133.9
[M+K]+ 126.971138 120.1
[M+H-H2O]+ 71.005240 103.1
[M+HCOO]- 133.006181 125.8
[M+CH3COO]- 147.021831 174.4
[M+Na-2H]- 108.982646 118.0
[M]+ 88.00743142 107.5
[M]- 88.00852858 107.5
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