CID 54759104

3-iodo-1-propyl-1h-pyrazole

Structural Information

Molecular Formula
C6H9IN2
SMILES
CCCN1C=CC(=N1)I
InChI
InChI=1S/C6H9IN2/c1-2-4-9-5-3-6(7)8-9/h3,5H,2,4H2,1H3
InChIKey
GKECSHRUAMABEX-UHFFFAOYSA-N
Compound name
3-iodo-1-propylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

235.98105 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.98833 129.7
[M+Na]+ 258.97027 132.0
[M-H]- 234.97377 124.0
[M+NH4]+ 254.01487 146.3
[M+K]+ 274.94421 136.6
[M+H-H2O]+ 218.97831 119.7
[M+HCOO]- 280.97925 148.2
[M+CH3COO]- 294.99490 180.9
[M+Na-2H]- 256.95572 124.2
[M]+ 235.98050 128.3
[M]- 235.98160 128.3
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