CID 33173

4-chlorobuta-1,2-diene

Structural Information

Molecular Formula
C4H5Cl
SMILES
C=C=CCCl
InChI
InChI=1S/C4H5Cl/c1-2-3-4-5/h3H,1,4H2
InChIKey
FBSZAHKIQXIJJG-UHFFFAOYSA-N
Compound name
4-chlorobuta-1,2-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

449
Patents

88.00798 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 89.015256 112.0
[M+Na]+ 110.997198 121.5
[M-H]- 87.000704 112.6
[M+NH4]+ 106.041803 136.8
[M+K]+ 126.971138 118.7
[M+H-H2O]+ 71.005240 109.5
[M+HCOO]- 133.006181 132.3
[M+CH3COO]- 147.021831 162.7
[M+Na-2H]- 108.982646 120.1
[M]+ 88.00743142 112.8
[M]- 88.00852858 112.8
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