CID 116126

Bis(alpha-thiazolylamino-p-tolyl)sulfone

Structural Information

Molecular Formula
C20H18N4O2S3
SMILES
C1=CC(=CC=C1CNC2=NC=CS2)S(=O)(=O)C3=CC=C(C=C3)CNC4=NC=CS4
InChI
InChI=1S/C20H18N4O2S3/c25-29(26,17-5-1-15(2-6-17)13-23-19-21-9-11-27-19)18-7-3-16(4-8-18)14-24-20-22-10-12-28-20/h1-12H,13-14H2,(H,21,23)(H,22,24)
InChIKey
RKKXSBRZICLPRF-UHFFFAOYSA-N
Compound name
N-[[4-[4-[(1,3-thiazol-2-ylamino)methyl]phenyl]sulfonylphenyl]methyl]-1,3-thiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.0592 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.06648 199.6
[M+Na]+ 465.04842 210.2
[M-H]- 441.05192 210.1
[M+NH4]+ 460.09302 210.3
[M+K]+ 481.02236 200.9
[M+H-H2O]+ 425.05646 192.8
[M+HCOO]- 487.05740 211.4
[M+CH3COO]- 501.07305 208.9
[M+Na-2H]- 463.03387 201.9
[M]+ 442.05865 203.3
[M]- 442.05975 203.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.