CID 59435429

1-ethyl-5-iodo-4-methyl-1h-pyrazole

Structural Information

Molecular Formula
C6H9IN2
SMILES
CCN1C(=C(C=N1)C)I
InChI
InChI=1S/C6H9IN2/c1-3-9-6(7)5(2)4-8-9/h4H,3H2,1-2H3
InChIKey
LFNCYQUIPWZKQI-UHFFFAOYSA-N
Compound name
1-ethyl-5-iodo-4-methylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

235.98105 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.98833 128.6
[M+Na]+ 258.97027 131.8
[M-H]- 234.97377 123.4
[M+NH4]+ 254.01487 145.5
[M+K]+ 274.94421 136.3
[M+H-H2O]+ 218.97831 118.9
[M+HCOO]- 280.97925 147.1
[M+CH3COO]- 294.99490 182.0
[M+Na-2H]- 256.95572 122.5
[M]+ 235.98050 127.6
[M]- 235.98160 127.6
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