CID 8005

1-chlorobutane

Structural Information

Molecular Formula
C4H9Cl
SMILES
CCCCCl
InChI
InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3
InChIKey
VFWCMGCRMGJXDK-UHFFFAOYSA-N
Compound name
1-chlorobutane
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

277
References

130293
Patents

92.039276 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 93.046552 114.7
[M+Na]+ 115.02849 123.5
[M-H]- 91.032000 115.2
[M+NH4]+ 110.07310 139.4
[M+K]+ 131.00243 121.9
[M+H-H2O]+ 75.036536 111.9
[M+HCOO]- 137.03748 134.6
[M+CH3COO]- 151.05313 165.4
[M+Na-2H]- 113.01394 122.7
[M]+ 92.038727 116.9
[M]- 92.039825 116.9
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