CID 639791

(e)-ethyl 3-iodoacrylate

Structural Information

Molecular Formula
C5H7IO2
SMILES
CCOC(=O)/C=C/I
InChI
InChI=1S/C5H7IO2/c1-2-8-5(7)3-4-6/h3-4H,2H2,1H3/b4-3+
InChIKey
AELYFQSZXFFNGP-ONEGZZNKSA-N
Compound name
ethyl (E)-3-iodoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

88
Patents

225.94908 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.95636 133.0
[M+Na]+ 248.93830 133.9
[M-H]- 224.94180 126.9
[M+NH4]+ 243.98290 150.6
[M+K]+ 264.91224 139.5
[M+H-H2O]+ 208.94634 125.1
[M+HCOO]- 270.94728 151.7
[M+CH3COO]- 284.96293 177.9
[M+Na-2H]- 246.92375 126.6
[M]+ 225.94853 132.2
[M]- 225.94963 132.2
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