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

17
Patents

296.11948 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.12676 167.7
[M+Na]+ 319.10870 173.5
[M-H]- 295.11220 169.8
[M+NH4]+ 314.15330 180.2
[M+K]+ 335.08264 169.7
[M+H-H2O]+ 279.11674 159.5
[M+HCOO]- 341.11768 178.4
[M+CH3COO]- 355.13333 198.6
[M+Na-2H]- 317.09415 166.5
[M]+ 296.11893 168.1
[M]- 296.12003 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