CID 53302348

4-iodo-1-methyl-1h-pyrazole-3-carbaldehyde

Structural Information

Molecular Formula
C5H5IN2O
SMILES
CN1C=C(C(=N1)C=O)I
InChI
InChI=1S/C5H5IN2O/c1-8-2-4(6)5(3-9)7-8/h2-3H,1H3
InChIKey
SDWBNGXXAAJVJM-UHFFFAOYSA-N
Compound name
4-iodo-1-methylpyrazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

235.94466 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.95194 126.5
[M+Na]+ 258.93388 130.4
[M-H]- 234.93738 121.5
[M+NH4]+ 253.97848 143.3
[M+K]+ 274.90782 135.0
[M+H-H2O]+ 218.94192 116.9
[M+HCOO]- 280.94286 145.7
[M+CH3COO]- 294.95851 180.1
[M+Na-2H]- 256.91933 120.9
[M]+ 235.94411 125.8
[M]- 235.94521 125.8
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