CID 10429

1-chloro-3-methyl-2-butene

Structural Information

Molecular Formula
C5H9Cl
SMILES
CC(=CCCl)C
InChI
InChI=1S/C5H9Cl/c1-5(2)3-4-6/h3H,4H2,1-2H3
InChIKey
JKXQKGNGJVZKFA-UHFFFAOYSA-N
Compound name
1-chloro-3-methylbut-2-ene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

1892
Patents

104.039276 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.046552 118.3
[M+Na]+ 127.028494 126.8
[M-H]- 103.032000 118.8
[M+NH4]+ 122.073099 142.5
[M+K]+ 143.002434 124.7
[M+H-H2O]+ 87.036536 115.5
[M+HCOO]- 149.037477 137.1
[M+CH3COO]- 163.053127 167.5
[M+Na-2H]- 125.013942 124.4
[M]+ 104.03872742 119.5
[M]- 104.03982458 119.5
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