CID 673644

Methyl 4-iodo-1-methyl-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C6H7IN2O2
SMILES
CN1C(=C(C=N1)I)C(=O)OC
InChI
InChI=1S/C6H7IN2O2/c1-9-5(6(10)11-2)4(7)3-8-9/h3H,1-2H3
InChIKey
OTYGSOJERQNQFY-UHFFFAOYSA-N
Compound name
methyl 4-iodo-2-methylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

56
Patents

265.95523 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.96251 135.5
[M+Na]+ 288.94445 138.6
[M-H]- 264.94795 130.5
[M+NH4]+ 283.98905 151.0
[M+K]+ 304.91839 143.9
[M+H-H2O]+ 248.95249 125.6
[M+HCOO]- 310.95343 153.6
[M+CH3COO]- 324.96908 185.0
[M+Na-2H]- 286.92990 128.2
[M]+ 265.95468 135.8
[M]- 265.95578 135.8
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