CID 80364952

1-tert-butyl-4-iodo-1h-pyrazol-5-amine

Structural Information

Molecular Formula

C₇H₁₂IN₃

SMILES

CC(C)(C)N1C(=C(C=N1)I)N

InChI

InChI=1S/C7H12IN3/c1-7(2,3)11-6(9)5(8)4-10-11/h4H,9H2,1-3H3

InChIKey

MZWDKHZNMMJONV-UHFFFAOYSA-N

Compound name

2-tert-butyl-4-iodopyrazol-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 265.0076 Da
Monoisotopic Mass: 1.4
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]+	266.01488	143.6
[M+Na]+	287.99682	145.9
[M-H]-	264.00032	138.1
[M+NH4]+	283.04142	158.9
[M+K]+	303.97076	150.0
[M+H-H2O]+	248.00486	133.8
[M+HCOO]-	310.00580	160.5
[M+CH3COO]-	324.02145	188.3
[M+Na-2H]-	285.98227	136.5
[M]+	265.00705	140.5
[M]-	265.00815	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe