CID 24816385

Ys121

Structural Information

Molecular Formula
C20H26ClN3O2S
SMILES
CCCCCCC(C(=O)O)SC1=NC(=CC(=N1)Cl)NC2=CC=CC(=C2C)C
InChI
InChI=1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKey
HVJBWTVMRIOTEL-UHFFFAOYSA-N
Compound name
2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

407.14343 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.15071 198.2
[M+Na]+ 430.13265 210.6
[M+NH4]+ 425.17725 204.1
[M+K]+ 446.10659 201.2
[M-H]- 406.13615 200.9
[M+Na-2H]- 428.11810 203.3
[M]+ 407.14288 201.4
[M]- 407.14398 201.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.