CID 207098

1-piperazinecarbodithioic acid, 4-benzyl-, sodium salt, dihydrate

Structural Information

Molecular Formula
C12H16N2S2
SMILES
C1CN(CCN1CC2=CC=CC=C2)C(=S)S
InChI
InChI=1S/C12H16N2S2/c15-12(16)14-8-6-13(7-9-14)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,16)
InChIKey
XBIUUXRZZVMQPK-UHFFFAOYSA-N
Compound name
4-benzylpiperazine-1-carbodithioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.07549 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08277 152.4
[M+Na]+ 275.06471 158.7
[M-H]- 251.06821 155.3
[M+NH4]+ 270.10931 167.5
[M+K]+ 291.03865 153.2
[M+H-H2O]+ 235.07275 144.9
[M+HCOO]- 297.07369 159.3
[M+CH3COO]- 311.08934 162.5
[M+Na-2H]- 273.05016 151.8
[M]+ 252.07494 149.8
[M]- 252.07604 149.8
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.