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

21
Patents

265.95523 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.962506 135.5
[M+Na]+ 288.944448 138.6
[M-H]- 264.947954 130.5
[M+NH4]+ 283.989053 151.0
[M+K]+ 304.918388 143.9
[M+H-H2O]+ 248.952490 125.6
[M+HCOO]- 310.953431 153.6
[M+CH3COO]- 324.969081 185.0
[M+Na-2H]- 286.929896 128.2
[M]+ 265.95468142 135.8
[M]- 265.95577858 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