CID 22042626

4-iodo-1-isobutyl-1h-pyrazole

Structural Information

Molecular Formula

C₇H₁₁IN₂

SMILES

CC(C)CN1C=C(C=N1)I

InChI

InChI=1S/C7H11IN2/c1-6(2)4-10-5-7(8)3-9-10/h3,5-6H,4H2,1-2H3

InChIKey

PTARWFPVOYNYPY-UHFFFAOYSA-N

Compound name

4-iodo-1-(2-methylpropyl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 249.9967 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	251.00398	134.5
[M+Na]+	272.98592	136.2
[M-H]-	248.98942	128.8
[M+NH4]+	268.03052	150.5
[M+K]+	288.95986	140.9
[M+H-H2O]+	232.99396	124.4
[M+HCOO]-	294.99490	151.7
[M+CH3COO]-	309.01055	184.5
[M+Na-2H]-	270.97137	127.4
[M]+	249.99615	132.8
[M]-	249.99725	132.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe