CID 275609

Chloro-acetic acid sec-butyl ester

Structural Information

Molecular Formula
C6H11ClO2
SMILES
CCC(C)OC(=O)CCl
InChI
InChI=1S/C6H11ClO2/c1-3-5(2)9-6(8)4-7/h5H,3-4H2,1-2H3
InChIKey
MCUHSYTVMNEJFT-UHFFFAOYSA-N
Compound name
butan-2-yl 2-chloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

150.04475 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.052026 128.7
[M+Na]+ 173.033968 136.7
[M-H]- 149.037474 129.2
[M+NH4]+ 168.078573 151.0
[M+K]+ 189.007908 135.6
[M+H-H2O]+ 133.042010 125.5
[M+HCOO]- 195.042951 146.9
[M+CH3COO]- 209.058601 175.2
[M+Na-2H]- 171.019416 133.1
[M]+ 150.04420142 132.7
[M]- 150.04529858 132.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.