CID 6429536

Methyl iodoacetate

Structural Information

Molecular Formula
C3H5IO2
SMILES
COC(=O)CI
InChI
InChI=1S/C3H5IO2/c1-6-3(5)2-4/h2H2,1H3
InChIKey
YDGMIJCIBXSCQR-UHFFFAOYSA-N
Compound name
methyl 2-iodoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

403
Patents

199.93343 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.94071 125.1
[M+Na]+ 222.92265 126.4
[M-H]- 198.92615 119.3
[M+NH4]+ 217.96725 143.6
[M+K]+ 238.89659 133.1
[M+H-H2O]+ 182.93069 117.5
[M+HCOO]- 244.93163 144.2
[M+CH3COO]- 258.94728 173.7
[M+Na-2H]- 220.90810 119.7
[M]+ 199.93288 124.3
[M]- 199.93398 124.3
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