CID 67491466

1374258-24-8

Structural Information

Molecular Formula

C₁₀H₁₅IN₂O₂

SMILES

CCOC(=O)C1=C(N(N=C1)C(C)(C)C)I

InChI

InChI=1S/C10H15IN2O2/c1-5-15-9(14)7-6-12-13(8(7)11)10(2,3)4/h6H,5H2,1-4H3

InChIKey

FREGHPVLEPOIFA-UHFFFAOYSA-N

Compound name

ethyl 1-tert-butyl-5-iodopyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 322.01782 Da
Monoisotopic Mass: 2.0
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]+	323.02510	155.6
[M+Na]+	345.00704	157.6
[M-H]-	321.01054	150.4
[M+NH4]+	340.05164	169.3
[M+K]+	360.98098	162.3
[M+H-H2O]+	305.01508	145.8
[M+HCOO]-	367.01602	171.0
[M+CH3COO]-	381.03167	196.0
[M+Na-2H]-	342.99249	147.0
[M]+	322.01727	156.7
[M]-	322.01837	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe