CID 138991494

2309457-57-4

Structural Information

Molecular Formula
C6H6INO3
SMILES
CC1=NOC(=C1I)C(=O)OC
InChI
InChI=1S/C6H6INO3/c1-3-4(7)5(11-8-3)6(9)10-2/h1-2H3
InChIKey
LPVIGRLAMMUNRS-UHFFFAOYSA-N
Compound name
methyl 4-iodo-3-methyl-1,2-oxazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

266.93924 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.94652 138.0
[M+Na]+ 289.92846 141.1
[M-H]- 265.93196 134.8
[M+NH4]+ 284.97306 153.4
[M+K]+ 305.90240 147.6
[M+H-H2O]+ 249.93650 128.9
[M+HCOO]- 311.93744 156.5
[M+CH3COO]- 325.95309 184.3
[M+Na-2H]- 287.91391 131.2
[M]+ 266.93869 139.6
[M]- 266.93979 139.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe