CID 240311

6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonyl chloride

Structural Information

Molecular Formula
C5H5ClN2O4S
SMILES
CC1=C(C(=O)NC(=O)N1)S(=O)(=O)Cl
InChI
InChI=1S/C5H5ClN2O4S/c1-2-3(13(6,11)12)4(9)8-5(10)7-2/h1H3,(H2,7,8,9,10)
InChIKey
XDXYTKIQVSJRIX-UHFFFAOYSA-N
Compound name
6-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

223.96585 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.97313 138.0
[M+Na]+ 246.95507 150.5
[M-H]- 222.95857 137.9
[M+NH4]+ 241.99967 154.1
[M+K]+ 262.92901 144.8
[M+H-H2O]+ 206.96311 133.6
[M+HCOO]- 268.96405 148.3
[M+CH3COO]- 282.97970 176.3
[M+Na-2H]- 244.94052 142.3
[M]+ 223.96530 141.0
[M]- 223.96640 141.0
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