CID 3054030

Piperazine, 1-(3,4,5-trimethoxythiobenzoyl)-, hydrochloride

Structural Information

Molecular Formula
C14H20N2O3S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=S)N2CCNCC2
InChI
InChI=1S/C14H20N2O3S/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(20)16-6-4-15-5-7-16/h8-9,15H,4-7H2,1-3H3
InChIKey
JYUWXXVVJILNHZ-UHFFFAOYSA-N
Compound name
piperazin-1-yl-(3,4,5-trimethoxyphenyl)methanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

296.11948 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.126756 167.7
[M+Na]+ 319.108698 173.5
[M-H]- 295.112204 169.8
[M+NH4]+ 314.153303 180.2
[M+K]+ 335.082638 169.7
[M+H-H2O]+ 279.116740 159.5
[M+HCOO]- 341.117681 178.4
[M+CH3COO]- 355.133331 198.6
[M+Na-2H]- 317.094146 166.5
[M]+ 296.11893142 168.1
[M]- 296.12002858 168.1
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