CID 41455

55477-32-2

Structural Information

Molecular Formula
C18H22ClN5OS
SMILES
CN1CCN(CC1)C2=C(C(=NC(=N2)N(C)C(=O)C3=CC=CC=C3)Cl)SC
InChI
InChI=1S/C18H22ClN5OS/c1-22-9-11-24(12-10-22)16-14(26-3)15(19)20-18(21-16)23(2)17(25)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKey
AUBHNGLUDGIHLK-UHFFFAOYSA-N
Compound name
N-[4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-yl]-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.12335 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.13063 189.7
[M+Na]+ 414.11257 196.6
[M-H]- 390.11607 194.9
[M+NH4]+ 409.15717 197.2
[M+K]+ 430.08651 190.3
[M+H-H2O]+ 374.12061 178.7
[M+HCOO]- 436.12155 195.7
[M+CH3COO]- 450.13720 197.7
[M+Na-2H]- 412.09802 188.5
[M]+ 391.12280 191.7
[M]- 391.12390 191.7
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.