CID 24995524

Sns-314

Structural Information

Molecular Formula
C18H15ClN6OS2
SMILES
C1=CC(=CC(=C1)Cl)NC(=O)NC2=NC=C(S2)CCNC3=NC=NC4=C3SC=C4
InChI
InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)
InChIKey
FAYAUAZLLLJJGH-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

24
References

392
Patents

430.04373 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.05101 189.9
[M+Na]+ 453.03295 200.6
[M-H]- 429.03645 198.3
[M+NH4]+ 448.07755 201.9
[M+K]+ 469.00689 192.5
[M+H-H2O]+ 413.04099 182.9
[M+HCOO]- 475.04193 201.5
[M+CH3COO]- 489.05758 199.9
[M+Na-2H]- 451.01840 192.8
[M]+ 430.04318 196.7
[M]- 430.04428 196.7
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