CID 16075542

Schembl8561394

Structural Information

Molecular Formula
C11H9IN2O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C(=O)NC2=O)I
InChI
InChI=1S/C11H9IN2O4S/c1-7-2-4-8(5-3-7)19(17,18)14-6-9(12)10(15)13-11(14)16/h2-6H,1H3,(H,13,15,16)
InChIKey
SHQHEIJDLHPRRV-UHFFFAOYSA-N
Compound name
5-iodo-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

391.93277 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.94005 167.7
[M+Na]+ 414.92199 172.1
[M-H]- 390.92549 164.7
[M+NH4]+ 409.96659 176.2
[M+K]+ 430.89593 172.7
[M+H-H2O]+ 374.93003 156.7
[M+HCOO]- 436.93097 178.6
[M+CH3COO]- 450.94662 200.8
[M+Na-2H]- 412.90744 159.8
[M]+ 391.93222 168.0
[M]- 391.93332 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe