CID 3032445

Iodothiouracil

Structural Information

Molecular Formula

C₄H₃IN₂OS

SMILES

C1=C(C(=O)NC(=S)N1)I

InChI

InChI=1S/C4H3IN2OS/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

InChIKey

MYUHSNVSHMCUMD-UHFFFAOYSA-N

Compound name

5-iodo-2-sulfanylidene-1H-pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 29
References: 128
Patents: 253.90108 Da
Monoisotopic Mass: 0.6
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]+	254.908356	130.9
[M+Na]+	276.890298	134.8
[M-H]-	252.893804	123.5
[M+NH4]+	271.934903	144.4
[M+K]+	292.864238	135.8
[M+H-H2O]+	236.898340	121.8
[M+HCOO]-	298.899281	141.9
[M+CH3COO]-	312.914931	175.2
[M+Na-2H]-	274.875746	123.5
[M]+	253.90053142	126.8
[M]-	253.90162858	126.8

Literature stripe

literature stripe

Patent stripe

patents stripe