CID 227929

5435-16-5

Structural Information

Molecular Formula

C₄H₅N₃O₅S

SMILES

C1=C(C(=O)NC(=O)N1)NS(=O)(=O)O

InChI

InChI=1S/C4H5N3O5S/c8-3-2(7-13(10,11)12)1-5-4(9)6-3/h1,7H,(H,10,11,12)(H2,5,6,8,9)

InChIKey

ZZRMMIWUJLCXPF-UHFFFAOYSA-N

Compound name

(2,4-dioxo-1H-pyrimidin-5-yl)sulfamic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 192
Patents: 206.995 Da
Monoisotopic Mass: -2.3
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]+	208.00228	137.2
[M+Na]+	229.98422	147.0
[M-H]-	205.98772	135.1
[M+NH4]+	225.02882	151.3
[M+K]+	245.95816	142.4
[M+H-H2O]+	189.99226	131.2
[M+HCOO]-	251.99320	151.9
[M+CH3COO]-	266.00885	173.5
[M+Na-2H]-	227.96967	143.1
[M]+	206.99445	136.3
[M]-	206.99555	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe