CID 3043437

Pyrimidine, 4-chloro-2-(3-methoxypropylamino)-4-(4-methylpiperazino)-5-methylthio-

Structural Information

Molecular Formula
C14H24ClN5OS
SMILES
CN1CCN(CC1)C2=C(C(=NC(=N2)NCCCOC)Cl)SC
InChI
InChI=1S/C14H24ClN5OS/c1-19-6-8-20(9-7-19)13-11(22-3)12(15)17-14(18-13)16-5-4-10-21-2/h4-10H2,1-3H3,(H,16,17,18)
InChIKey
SGRKVDALNHWKBT-UHFFFAOYSA-N
Compound name
4-chloro-N-(3-methoxypropyl)-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.139 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.14628 179.4
[M+Na]+ 368.12822 186.4
[M-H]- 344.13172 180.0
[M+NH4]+ 363.17282 188.8
[M+K]+ 384.10216 180.4
[M+H-H2O]+ 328.13626 169.7
[M+HCOO]- 390.13720 185.6
[M+CH3COO]- 404.15285 212.7
[M+Na-2H]- 366.11367 178.8
[M]+ 345.13845 182.3
[M]- 345.13955 182.3
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

No patent data available for this compound.