CID 65804

Vufb-9244

Structural Information

Molecular Formula

C₈H₇IN₂OS

SMILES

CSC1=NC=C(C=N1)OCC#CI

InChI

InChI=1S/C8H7IN2OS/c1-13-8-10-5-7(6-11-8)12-4-2-3-9/h5-6H,4H2,1H3

InChIKey

AKZAGHOFDGJXCC-UHFFFAOYSA-N

Compound name

5-(3-iodoprop-2-ynoxy)-2-methylsulfanylpyrimidine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 281
Patents: 305.93237 Da
Monoisotopic Mass: 1.9
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]+	306.939646	145.5
[M+Na]+	328.921588	149.9
[M-H]-	304.925094	139.4
[M+NH4]+	323.966193	156.6
[M+K]+	344.895528	152.0
[M+H-H2O]+	288.929630	129.6
[M+HCOO]-	350.930571	153.2
[M+CH3COO]-	364.946221	196.9
[M+Na-2H]-	326.907036	138.3
[M]+	305.93182142	141.4
[M]-	305.93291858	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe