CID 51034341

1269440-58-5

Structural Information

Molecular Formula

C₁₀H₁₀ClIN₄

SMILES

CC(C)N1C=C(C(=N1)I)C2=NC(=NC=C2)Cl

InChI

InChI=1S/C10H10ClIN4/c1-6(2)16-5-7(9(12)15-16)8-3-4-13-10(11)14-8/h3-6H,1-2H3

InChIKey

NVQXUVPDZGMTOH-UHFFFAOYSA-N

Compound name

2-chloro-4-(3-iodo-1-propan-2-ylpyrazol-4-yl)pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 347.96387 Da
Monoisotopic Mass: 2.5
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]+	348.97115	148.8
[M+Na]+	370.95309	153.0
[M-H]-	346.95659	143.9
[M+NH4]+	365.99769	159.4
[M+K]+	386.92703	154.0
[M+H-H2O]+	330.96113	136.5
[M+HCOO]-	392.96207	159.5
[M+CH3COO]-	406.97772	157.2
[M+Na-2H]-	368.93854	141.4
[M]+	347.96332	149.2
[M]-	347.96442	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe