CID 492717

4-amino-6-chloro-2-[2-(4-thiophenyl)-5-pyridylmethylthio]-pyrimidine

Structural Information

Molecular Formula
C16H13ClN4S2
SMILES
C1=CC=C(C=C1)SC2=CC(=NC=C2)CSC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C16H13ClN4S2/c17-14-9-15(18)21-16(20-14)22-10-11-8-13(6-7-19-11)23-12-4-2-1-3-5-12/h1-9H,10H2,(H2,18,20,21)
InChIKey
RTSVCZAJLZZNGC-UHFFFAOYSA-N
Compound name
6-chloro-2-[(4-phenylsulfanylpyridin-2-yl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

360.027 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.03428 173.4
[M+Na]+ 383.01622 184.0
[M-H]- 359.01972 178.7
[M+NH4]+ 378.06082 183.4
[M+K]+ 398.99016 174.0
[M+H-H2O]+ 343.02426 164.7
[M+HCOO]- 405.02520 180.1
[M+CH3COO]- 419.04085 183.1
[M+Na-2H]- 381.00167 175.7
[M]+ 360.02645 176.3
[M]- 360.02755 176.3
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