CID 4962717

124788-36-9

Structural Information

Molecular Formula

C₆H₇ClN₂O₄S

SMILES

CN1C=C(C(=O)N(C1=O)C)S(=O)(=O)Cl

InChI

InChI=1S/C6H7ClN2O4S/c1-8-3-4(14(7,12)13)5(10)9(2)6(8)11/h3H,1-2H3

InChIKey

SBIHCODLIXCTKF-UHFFFAOYSA-N

Compound name

1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 237.9815 Da
Monoisotopic Mass: -0.4
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]+	238.98878	140.4
[M+Na]+	260.97072	154.2
[M-H]-	236.97422	143.4
[M+NH4]+	256.01532	157.6
[M+K]+	276.94466	150.1
[M+H-H2O]+	220.97876	135.5
[M+HCOO]-	282.97970	153.4
[M+CH3COO]-	296.99535	185.5
[M+Na-2H]-	258.95617	144.5
[M]+	237.98095	147.9
[M]-	237.98205	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe