CID 3043441

Pyrimidine, 4-chloro-2-(n-methylanilino)-6-(4-methylpiperazino)-5-methylthio-, hydrochloride

Structural Information

Molecular Formula
C17H22ClN5S
SMILES
CN1CCN(CC1)C2=C(C(=NC(=N2)N(C)C3=CC=CC=C3)Cl)SC
InChI
InChI=1S/C17H22ClN5S/c1-21-9-11-23(12-10-21)16-14(24-3)15(18)19-17(20-16)22(2)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKey
IVIPWFNFYNBMCK-UHFFFAOYSA-N
Compound name
4-chloro-N-methyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-phenylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.12845 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.13573 183.8
[M+Na]+ 386.11767 191.4
[M-H]- 362.12117 188.8
[M+NH4]+ 381.16227 192.6
[M+K]+ 402.09161 184.6
[M+H-H2O]+ 346.12571 172.6
[M+HCOO]- 408.12665 190.6
[M+CH3COO]- 422.14230 192.3
[M+Na-2H]- 384.10312 183.6
[M]+ 363.12790 185.2
[M]- 363.12900 185.2
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

No patent data available for this compound.