CID 13591811

6-chloro-trans-2-hexenoic acid ethyl ester

Structural Information

Molecular Formula
C8H13ClO2
SMILES
CCOC(=O)/C=C/CCCCl
InChI
InChI=1S/C8H13ClO2/c1-2-11-8(10)6-4-3-5-7-9/h4,6H,2-3,5,7H2,1H3/b6-4+
InChIKey
CKAKSKNWORUGDA-GQCTYLIASA-N
Compound name
ethyl (E)-6-chlorohex-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.06041 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.067686 137.0
[M+Na]+ 199.049628 144.8
[M-H]- 175.053134 137.1
[M+NH4]+ 194.094233 158.3
[M+K]+ 215.023568 142.0
[M+H-H2O]+ 159.057670 133.3
[M+HCOO]- 221.058611 155.6
[M+CH3COO]- 235.074261 178.7
[M+Na-2H]- 197.035076 141.5
[M]+ 176.05986142 141.6
[M]- 176.06095858 141.6
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.