CID 3021535

89665-77-0

Structural Information

Molecular Formula

C₁₁H₁₀ClN₃OS

SMILES

C1=CC(=CC(=C1)Cl)NCC2=CNC(=S)NC2=O

InChI

InChI=1S/C11H10ClN3OS/c12-8-2-1-3-9(4-8)13-5-7-6-14-11(17)15-10(7)16/h1-4,6,13H,5H2,(H2,14,15,16,17)

InChIKey

POZYFYKORAUHPW-UHFFFAOYSA-N

Compound name

5-[(3-chloroanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 267.02332 Da
Monoisotopic Mass: 1.7
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]+	268.030596	153.7
[M+Na]+	290.012538	164.1
[M-H]-	266.016044	155.8
[M+NH4]+	285.057143	167.6
[M+K]+	305.986478	155.3
[M+H-H2O]+	250.020580	147.0
[M+HCOO]-	312.021521	165.2
[M+CH3COO]-	326.037171	164.8
[M+Na-2H]-	287.997986	157.3
[M]+	267.02277142	153.6
[M]-	267.02386858	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.