CID 46738027

1-tert-butoxycarbonyl-3-iodo-1h-pyrazole

Structural Information

Molecular Formula

C₈H₁₁IN₂O₂

SMILES

CC(C)(C)OC(=O)N1C=CC(=N1)I

InChI

InChI=1S/C8H11IN2O2/c1-8(2,3)13-7(12)11-5-4-6(9)10-11/h4-5H,1-3H3

InChIKey

RKFMLIZYBJXJEB-UHFFFAOYSA-N

Compound name

tert-butyl 3-iodopyrazole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 293.98654 Da
Monoisotopic Mass: 2.2
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]+	294.99382	147.3
[M+Na]+	316.97576	149.4
[M-H]-	292.97926	142.1
[M+NH4]+	312.02036	161.8
[M+K]+	332.94970	154.5
[M+H-H2O]+	276.98380	137.6
[M+HCOO]-	338.98474	163.3
[M+CH3COO]-	353.00039	188.6
[M+Na-2H]-	314.96121	140.3
[M]+	293.98599	147.3
[M]-	293.98709	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe