CID 75355957

4-iodo-1-methyl-3-(propan-2-yl)-1h-pyrazole

Structural Information

Molecular Formula
C7H11IN2
SMILES
CC(C)C1=NN(C=C1I)C
InChI
InChI=1S/C7H11IN2/c1-5(2)7-6(8)4-10(3)9-7/h4-5H,1-3H3
InChIKey
CBMKGQNLXOJAEU-UHFFFAOYSA-N
Compound name
4-iodo-1-methyl-3-propan-2-ylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

249.9967 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.00398 133.2
[M+Na]+ 272.98592 135.8
[M-H]- 248.98942 128.0
[M+NH4]+ 268.03052 149.5
[M+K]+ 288.95986 140.5
[M+H-H2O]+ 232.99396 123.5
[M+HCOO]- 294.99490 150.4
[M+CH3COO]- 309.01055 185.6
[M+Na-2H]- 270.97137 125.5
[M]+ 249.99615 131.9
[M]- 249.99725 131.9
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