CID 11369118

Methyl 4-iodo-1-methyl-1h-pyrazole-3-carboxylate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
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

No literature data available for this compound.

Patent stripe

patents stripe