CID 497107

Chembl152212

Structural Information

Molecular Formula
C8H9IN2
SMILES
CC1=CC(=NN1CC#CI)C
InChI
InChI=1S/C8H9IN2/c1-7-6-8(2)11(10-7)5-3-4-9/h6H,5H2,1-2H3
InChIKey
GPPAYGFBHDERRO-UHFFFAOYSA-N
Compound name
1-(3-iodoprop-2-ynyl)-3,5-dimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

259.98105 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.98833 132.6
[M+Na]+ 282.97027 137.5
[M-H]- 258.97377 126.1
[M+NH4]+ 278.01487 146.5
[M+K]+ 298.94421 139.5
[M+H-H2O]+ 242.97831 116.9
[M+HCOO]- 304.97925 145.3
[M+CH3COO]- 318.99490 193.1
[M+Na-2H]- 280.95572 126.0
[M]+ 259.98050 126.4
[M]- 259.98160 126.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.