CID 21243

3-chloro-2-methyl-1-butene

Structural Information

Molecular Formula
C5H9Cl
SMILES
CC(C(=C)C)Cl
InChI
InChI=1S/C5H9Cl/c1-4(2)5(3)6/h5H,1H2,2-3H3
InChIKey
UCUDJURUNUQAHQ-UHFFFAOYSA-N
Compound name
3-chloro-2-methylbut-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

104.039276 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.04655 117.8
[M+Na]+ 127.02849 126.1
[M-H]- 103.03200 118.5
[M+NH4]+ 122.07310 141.9
[M+K]+ 143.00243 124.4
[M+H-H2O]+ 87.036536 115.1
[M+HCOO]- 149.03748 135.7
[M+CH3COO]- 163.05313 169.0
[M+Na-2H]- 125.01394 122.8
[M]+ 104.03873 118.5
[M]- 104.03982 118.5
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