CID 827133

1-methyl-4-(2-(phenylthio)benzoyl)piperazine hydrogen maleate

Structural Information

Molecular Formula
C18H20N2OS
SMILES
CN1CCN(CC1)C(=O)C2=CC=CC=C2SC3=CC=CC=C3
InChI
InChI=1S/C18H20N2OS/c1-19-11-13-20(14-12-19)18(21)16-9-5-6-10-17(16)22-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
InChIKey
NPCOWJFJUSKVMY-UHFFFAOYSA-N
Compound name
(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.12964 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.13692 172.9
[M+Na]+ 335.11886 178.3
[M-H]- 311.12236 178.9
[M+NH4]+ 330.16346 184.7
[M+K]+ 351.09280 172.6
[M+H-H2O]+ 295.12690 162.9
[M+HCOO]- 357.12784 184.8
[M+CH3COO]- 371.14349 182.2
[M+Na-2H]- 333.10431 173.1
[M]+ 312.12909 170.4
[M]- 312.13019 170.4
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.