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 152.3
[M+Na]+ 275.06471 164.3
[M+NH4]+ 270.10931 161.6
[M+K]+ 291.03865 153.4
[M-H]- 251.06821 156.2
[M+Na-2H]- 273.05016 158.7
[M]+ 252.07494 156.1
[M]- 252.07604 156.1
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

No patent data available for this compound.