CID 13182

1,4-dichloro-2-butyne

Structural Information

Molecular Formula
C4H4Cl2
SMILES
C(C#CCCl)Cl
InChI
InChI=1S/C4H4Cl2/c5-3-1-2-4-6/h3-4H2
InChIKey
RCHDLEVSZBOHOS-UHFFFAOYSA-N
Compound name
1,4-dichlorobut-2-yne
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

857
Patents

121.969 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.97628 117.0
[M+Na]+ 144.95822 129.1
[M-H]- 120.96172 116.8
[M+NH4]+ 140.00282 138.5
[M+K]+ 160.93216 124.3
[M+H-H2O]+ 104.96626 109.3
[M+HCOO]- 166.96720 127.5
[M+CH3COO]- 180.98285 177.0
[M+Na-2H]- 142.94367 123.8
[M]+ 121.96845 114.1
[M]- 121.96955 114.1
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