CID 3021398

(2-((4-(aminosulphonyl)phenyl)amino)-1,4-dihydro-4-oxo-5-pyrimidinyl)carbamoyl chloride

Structural Information

Molecular Formula

C₁₁H₁₀ClN₅O₄S

SMILES

C1=CC(=CC=C1NC2=NC=C(C(=O)N2)NC(=O)Cl)S(=O)(=O)N

InChI

InChI=1S/C11H10ClN5O4S/c12-10(19)16-8-5-14-11(17-9(8)18)15-6-1-3-7(4-2-6)22(13,20)21/h1-5H,(H,16,19)(H2,13,20,21)(H2,14,15,17,18)

InChIKey

QOYFQJMEOJHGAS-UHFFFAOYSA-N

Compound name

N-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]carbamoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 343.0142 Da
Monoisotopic Mass: -0.3
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]+	344.021476	170.8
[M+Na]+	366.003418	179.3
[M-H]-	342.006924	174.0
[M+NH4]+	361.048023	180.7
[M+K]+	381.977358	172.9
[M+H-H2O]+	326.011460	163.3
[M+HCOO]-	388.012401	183.5
[M+CH3COO]-	402.028051	208.3
[M+Na-2H]-	363.988866	175.6
[M]+	343.01365142	171.7
[M]-	343.01474858	171.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe