CID 86762276

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

249.96031 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.967586 130.1
[M+Na]+ 272.949528 134.5
[M-H]- 248.953034 125.4
[M+NH4]+ 267.994133 146.7
[M+K]+ 288.923468 138.8
[M+H-H2O]+ 232.957570 120.7
[M+HCOO]- 294.958511 149.0
[M+CH3COO]- 308.974161 184.0
[M+Na-2H]- 270.934976 123.5
[M]+ 249.95976142 130.2
[M]- 249.96085858 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

patents stripe