CID 3022127

Piperazine, 1-(2-((2-acetyl-4-chlorophenyl)thio)benzoyl)-4-methyl-, monohydrochloride

Structural Information

Molecular Formula
C20H21ClN2O2S
SMILES
CC(=O)C1=C(C=CC(=C1)Cl)SC2=CC=CC=C2C(=O)N3CCN(CC3)C
InChI
InChI=1S/C20H21ClN2O2S/c1-14(24)17-13-15(21)7-8-19(17)26-18-6-4-3-5-16(18)20(25)23-11-9-22(2)10-12-23/h3-8,13H,9-12H2,1-2H3
InChIKey
DCGQREQRUNILCV-UHFFFAOYSA-N
Compound name
1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.10123 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.10851 188.5
[M+Na]+ 411.09045 195.1
[M-H]- 387.09395 194.9
[M+NH4]+ 406.13505 198.4
[M+K]+ 427.06439 188.3
[M+H-H2O]+ 371.09849 179.3
[M+HCOO]- 433.09943 194.5
[M+CH3COO]- 447.11508 217.5
[M+Na-2H]- 409.07590 185.3
[M]+ 388.10068 190.0
[M]- 388.10178 190.0
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

patents stripe