CID 492865

Schembl6640814

Structural Information

Molecular Formula
C14H11ClN4OS
SMILES
C1=CC=C(C=C1)C2=CC(=NO2)CSC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C14H11ClN4OS/c15-12-7-13(16)18-14(17-12)21-8-10-6-11(20-19-10)9-4-2-1-3-5-9/h1-7H,8H2,(H2,16,17,18)
InChIKey
MHVKBQXPPOEIFT-UHFFFAOYSA-N
Compound name
6-chloro-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

318.0342 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.04148 169.4
[M+Na]+ 341.02342 180.8
[M-H]- 317.02692 176.5
[M+NH4]+ 336.06802 181.4
[M+K]+ 356.99736 174.6
[M+H-H2O]+ 301.03146 160.5
[M+HCOO]- 363.03240 182.2
[M+CH3COO]- 377.04805 180.9
[M+Na-2H]- 339.00887 171.4
[M]+ 318.03365 173.9
[M]- 318.03475 173.9
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

patents stripe