CID 545871

1-(2-chloroethoxy)butane

Structural Information

Molecular Formula
C6H13ClO
SMILES
CCCCOCCCl
InChI
InChI=1S/C6H13ClO/c1-2-3-5-8-6-4-7/h2-6H2,1H3
InChIKey
OJMVRGXLTANFRG-UHFFFAOYSA-N
Compound name
1-(2-chloroethoxy)butane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

227
Patents

136.06549 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.072766 127.1
[M+Na]+ 159.054708 135.1
[M-H]- 135.058214 127.2
[M+NH4]+ 154.099313 150.1
[M+K]+ 175.028648 133.3
[M+H-H2O]+ 119.062750 123.7
[M+HCOO]- 181.063691 146.6
[M+CH3COO]- 195.079341 173.3
[M+Na-2H]- 157.040156 133.9
[M]+ 136.06494142 131.6
[M]- 136.06603858 131.6
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