CID 91941

55921-68-1

Structural Information

Molecular Formula
C14H22ClN5OS
SMILES
CN1CCN(CC1)C2=C(C(=NC(=N2)N3CCOCC3)Cl)SC
InChI
InChI=1S/C14H22ClN5OS/c1-18-3-5-19(6-4-18)13-11(22-2)12(15)16-14(17-13)20-7-9-21-10-8-20/h3-10H2,1-2H3
InChIKey
ZAYJPDOJULPTEJ-UHFFFAOYSA-N
Compound name
4-[4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-yl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

343.12335 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.13063 180.7
[M+Na]+ 366.11257 187.4
[M-H]- 342.11607 183.0
[M+NH4]+ 361.15717 187.1
[M+K]+ 382.08651 182.2
[M+H-H2O]+ 326.12061 169.4
[M+HCOO]- 388.12155 180.9
[M+CH3COO]- 402.13720 187.9
[M+Na-2H]- 364.09802 178.8
[M]+ 343.12280 178.5
[M]- 343.12390 178.5
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