CID 23399

4-chlorobutyl acetate

Structural Information

Molecular Formula
C6H11ClO2
SMILES
CC(=O)OCCCCCl
InChI
InChI=1S/C6H11ClO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
InChIKey
PYLDCZJUHYVOAF-UHFFFAOYSA-N
Compound name
4-chlorobutyl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

294
Patents

150.04475 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.05203 128.8
[M+Na]+ 173.03397 137.0
[M-H]- 149.03747 129.2
[M+NH4]+ 168.07857 151.2
[M+K]+ 189.00791 135.4
[M+H-H2O]+ 133.04201 125.4
[M+HCOO]- 195.04295 147.9
[M+CH3COO]- 209.05860 174.3
[M+Na-2H]- 171.01942 134.4
[M]+ 150.04420 133.4
[M]- 150.04530 133.4
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