CID 827133

Piperazine, 1-methyl-4-(2-(phenylthio)benzoyl)-, (z)-2-butenedioate (1:1)

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]+ 313.136916 172.9
[M+Na]+ 335.118858 178.3
[M-H]- 311.122364 178.9
[M+NH4]+ 330.163463 184.7
[M+K]+ 351.092798 172.6
[M+H-H2O]+ 295.126900 162.9
[M+HCOO]- 357.127841 184.8
[M+CH3COO]- 371.143491 182.2
[M+Na-2H]- 333.104306 173.1
[M]+ 312.12909142 170.4
[M]- 312.13018858 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.