CID 13167989

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

Structural Information

Molecular Formula
C19H22N2OS
SMILES
CC1=CC=CC=C1SC2=CC=CC=C2C(=O)N3CCN(CC3)C
InChI
InChI=1S/C19H22N2OS/c1-15-7-3-5-9-17(15)23-18-10-6-4-8-16(18)19(22)21-13-11-20(2)12-14-21/h3-10H,11-14H2,1-2H3
InChIKey
PEBJQTRLNPAPIY-UHFFFAOYSA-N
Compound name
[2-(2-methylphenyl)sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1453 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.152576 177.3
[M+Na]+ 349.134518 183.2
[M-H]- 325.138024 183.5
[M+NH4]+ 344.179123 188.9
[M+K]+ 365.108458 177.2
[M+H-H2O]+ 309.142560 167.4
[M+HCOO]- 371.143501 188.9
[M+CH3COO]- 385.159151 186.5
[M+Na-2H]- 347.119966 176.3
[M]+ 326.14475142 175.6
[M]- 326.14584858 175.6
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.