CID 12087505

1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=CC=N2)S(=O)(=O)C3=CC=CC(=C3)NC(=O)NC4=NC=CS4

InChI

InChI=1S/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)

InChIKey

NJPVZSIGDRLLTD-UHFFFAOYSA-N

Compound name

1-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-3-(1,3-thiazol-2-yl)urea

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 4
Patents: 444.10382 Da
Monoisotopic Mass: 1.9
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]+	445.11110	196.8
[M+Na]+	467.09304	202.4
[M-H]-	443.09654	203.6
[M+NH4]+	462.13764	201.7
[M+K]+	483.06698	195.2
[M+H-H2O]+	427.10108	187.3
[M+HCOO]-	489.10202	204.5
[M+CH3COO]-	503.11767	203.5
[M+Na-2H]-	465.07849	199.2
[M]+	444.10327	194.8
[M]-	444.10437	194.8

Literature stripe

Patent stripe