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]+ 177.06769 137.0
[M+Na]+ 199.04963 144.8
[M-H]- 175.05313 137.1
[M+NH4]+ 194.09423 158.3
[M+K]+ 215.02357 142.0
[M+H-H2O]+ 159.05767 133.3
[M+HCOO]- 221.05861 155.6
[M+CH3COO]- 235.07426 178.7
[M+Na-2H]- 197.03508 141.5
[M]+ 176.05986 141.6
[M]- 176.06096 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.