CID 14418536

5-iodo-3-methylisoxazole

Structural Information

Molecular Formula
C4H4INO
SMILES
CC1=NOC(=C1)I
InChI
InChI=1S/C4H4INO/c1-3-2-4(5)7-6-3/h2H,1H3
InChIKey
KJLKRLDWQPENMK-UHFFFAOYSA-N
Compound name
5-iodo-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

208.93376 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.94104 122.3
[M+Na]+ 231.92298 125.4
[M-H]- 207.92648 118.9
[M+NH4]+ 226.96758 139.9
[M+K]+ 247.89692 131.8
[M+H-H2O]+ 191.93102 113.6
[M+HCOO]- 253.93196 141.9
[M+CH3COO]- 267.94761 174.4
[M+Na-2H]- 229.90843 118.5
[M]+ 208.93321 121.5
[M]- 208.93431 121.5
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