CID 198384

59717-63-4

Structural Information

Molecular Formula
C17H22ClN5S
SMILES
CN1CCN(CC1)C2=C(C(=NC(=N2)NCC3=CC=CC=C3)Cl)SC
InChI
InChI=1S/C17H22ClN5S/c1-22-8-10-23(11-9-22)16-14(24-2)15(18)20-17(21-16)19-12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,19,20,21)
InChIKey
YTXNVGNLURBWAL-UHFFFAOYSA-N
Compound name
N-benzyl-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

363.12845 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.13573 183.9
[M+Na]+ 386.11767 191.4
[M-H]- 362.12117 187.4
[M+NH4]+ 381.16227 192.1
[M+K]+ 402.09161 183.3
[M+H-H2O]+ 346.12571 173.0
[M+HCOO]- 408.12665 190.3
[M+CH3COO]- 422.14230 191.9
[M+Na-2H]- 384.10312 184.4
[M]+ 363.12790 184.0
[M]- 363.12900 184.0
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