CID 8856

3-iodopropionic acid

Structural Information

Molecular Formula
C3H5IO2
SMILES
C(CI)C(=O)O
InChI
InChI=1S/C3H5IO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
InChIKey
KMRNTNDWADEIIX-UHFFFAOYSA-N
Compound name
3-iodopropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

1354
Patents

199.93343 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.94071 127.1
[M+Na]+ 222.92265 127.8
[M-H]- 198.92615 119.8
[M+NH4]+ 217.96725 144.8
[M+K]+ 238.89659 133.6
[M+H-H2O]+ 182.93069 119.5
[M+HCOO]- 244.93163 144.6
[M+CH3COO]- 258.94728 171.8
[M+Na-2H]- 220.90810 120.9
[M]+ 199.93288 124.4
[M]- 199.93398 124.4
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