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 194.6
[M+Na]+ 430.13265 200.9
[M-H]- 406.13615 197.0
[M+NH4]+ 425.17725 203.4
[M+K]+ 446.10659 193.5
[M+H-H2O]+ 390.14069 186.0
[M+HCOO]- 452.14163 202.7
[M+CH3COO]- 466.15728 224.4
[M+Na-2H]- 428.11810 191.9
[M]+ 407.14288 200.9
[M]- 407.14398 200.9
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

patents stripe