CID 74088704

Ns00120357

Structural Information

Molecular Formula
C4H3IN2OS
SMILES
C1=NC(=S)NC(=O)C1I
InChI
InChI=1S/C4H3IN2OS/c5-2-1-6-4(9)7-3(2)8/h1-2H,(H,7,8,9)
InChIKey
BEOPKOVJYWMVEA-UHFFFAOYSA-N
Compound name
5-iodo-2-sulfanylidene-5H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.90108 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.908356 130.6
[M+Na]+ 276.890298 133.0
[M-H]- 252.893804 124.0
[M+NH4]+ 271.934903 144.6
[M+K]+ 292.864238 135.6
[M+H-H2O]+ 236.898340 121.4
[M+HCOO]- 298.899281 140.5
[M+CH3COO]- 312.914931 178.1
[M+Na-2H]- 274.875746 122.2
[M]+ 253.90053142 125.8
[M]- 253.90162858 125.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.