CID 11031136

3-iodobut-3-enoic acid

Structural Information

Molecular Formula
C4H5IO2
SMILES
C=C(CC(=O)O)I
InChI
InChI=1S/C4H5IO2/c1-3(5)2-4(6)7/h1-2H2,(H,6,7)
InChIKey
RJISKXKJXKBIPT-UHFFFAOYSA-N
Compound name
3-iodobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

211.93343 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.94071 129.6
[M+Na]+ 234.92265 130.1
[M-H]- 210.92615 122.3
[M+NH4]+ 229.96725 146.8
[M+K]+ 250.89659 135.5
[M+H-H2O]+ 194.93069 122.1
[M+HCOO]- 256.93163 146.2
[M+CH3COO]- 270.94728 174.5
[M+Na-2H]- 232.90810 121.9
[M]+ 211.93288 126.1
[M]- 211.93398 126.1
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