CID 163290509

Chembl4850924

Structural Information

Molecular Formula
C15H17ClFN5O2S
SMILES
CS(=O)(=O)C1=NC(=CC(=N1)N2CCNCC2)NC3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C15H17ClFN5O2S/c1-25(23,24)15-20-13(19-10-2-3-12(17)11(16)8-10)9-14(21-15)22-6-4-18-5-7-22/h2-3,8-9,18H,4-7H2,1H3,(H,19,20,21)
InChIKey
MQYAKSGFVTXHGG-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

385.07755 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.08483 185.2
[M+Na]+ 408.06677 193.5
[M-H]- 384.07027 186.9
[M+NH4]+ 403.11137 191.6
[M+K]+ 424.04071 185.1
[M+H-H2O]+ 368.07481 174.6
[M+HCOO]- 430.07575 188.9
[M+CH3COO]- 444.09140 192.5
[M+Na-2H]- 406.05222 187.0
[M]+ 385.07700 182.9
[M]- 385.07810 182.9
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