CID 12971

3,4-dichloro-1-butene

Structural Information

Molecular Formula
C4H6Cl2
SMILES
C=CC(CCl)Cl
InChI
InChI=1S/C4H6Cl2/c1-2-4(6)3-5/h2,4H,1,3H2
InChIKey
XVEASTGLHPVZNA-UHFFFAOYSA-N
Compound name
3,4-dichlorobut-1-ene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

11
References

1323
Patents

123.98466 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.991936 119.4
[M+Na]+ 146.973878 128.5
[M-H]- 122.977384 119.2
[M+NH4]+ 142.018483 142.8
[M+K]+ 162.947818 124.8
[M+H-H2O]+ 106.981920 117.4
[M+HCOO]- 168.982861 133.3
[M+CH3COO]- 182.998511 170.2
[M+Na-2H]- 144.959326 125.2
[M]+ 123.98411142 121.0
[M]- 123.98520858 121.0
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