CID 16074567

915774-27-5

Structural Information

Molecular Formula
C17H14ClN3OS
SMILES
COC1=NC(=NC=C1)NC2=CC(=C(C=C2)Cl)SC3=CC=CC=C3
InChI
InChI=1S/C17H14ClN3OS/c1-22-16-9-10-19-17(21-16)20-12-7-8-14(18)15(11-12)23-13-5-3-2-4-6-13/h2-11H,1H3,(H,19,20,21)
InChIKey
JDAXEXFHTCPZLH-UHFFFAOYSA-N
Compound name
N-(4-chloro-3-phenylsulfanylphenyl)-4-methoxypyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

343.0546 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.06188 175.1
[M+Na]+ 366.04382 184.7
[M-H]- 342.04732 182.4
[M+NH4]+ 361.08842 186.8
[M+K]+ 382.01776 177.0
[M+H-H2O]+ 326.05186 165.6
[M+HCOO]- 388.05280 188.8
[M+CH3COO]- 402.06845 185.8
[M+Na-2H]- 364.02927 179.4
[M]+ 343.05405 179.7
[M]- 343.05515 179.7
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