CID 616702

4-iodo-1,3,5-trimethyl-1h-pyrazole

Structural Information

Molecular Formula
C6H9IN2
SMILES
CC1=C(C(=NN1C)C)I
InChI
InChI=1S/C6H9IN2/c1-4-6(7)5(2)9(3)8-4/h1-3H3
InChIKey
RUOGLHMRBURIEQ-UHFFFAOYSA-N
Compound name
4-iodo-1,3,5-trimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
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 127.3
[M+Na]+ 258.97027 131.5
[M-H]- 234.97377 122.5
[M+NH4]+ 254.01487 144.6
[M+K]+ 274.94421 136.0
[M+H-H2O]+ 218.97831 118.1
[M+HCOO]- 280.97925 145.9
[M+CH3COO]- 294.99490 183.0
[M+Na-2H]- 256.95572 120.8
[M]+ 235.98050 126.7
[M]- 235.98160 126.7
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