CID 165979738

3-iodo-1,4-dimethyl-1h-pyrazole-5-carbaldehyde

Structural Information

Molecular Formula
C6H7IN2O
SMILES
CC1=C(N(N=C1I)C)C=O
InChI
InChI=1S/C6H7IN2O/c1-4-5(3-10)9(2)8-6(4)7/h3H,1-2H3
InChIKey
FJGJONQBEKYFGG-UHFFFAOYSA-N
Compound name
5-iodo-2,4-dimethylpyrazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.96031 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.96759 130.1
[M+Na]+ 272.94953 134.5
[M-H]- 248.95303 125.4
[M+NH4]+ 267.99413 146.7
[M+K]+ 288.92347 138.8
[M+H-H2O]+ 232.95757 120.7
[M+HCOO]- 294.95851 149.0
[M+CH3COO]- 308.97416 184.0
[M+Na-2H]- 270.93498 123.5
[M]+ 249.95976 130.2
[M]- 249.96086 130.2
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

No patent data available for this compound.