CID 207102

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

Structural Information

Molecular Formula
C13H18N2S2
SMILES
C1CN(CCN1CCC2=CC=CC=C2)C(=S)S
InChI
InChI=1S/C13H18N2S2/c16-13(17)15-10-8-14(9-11-15)7-6-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,16,17)
InChIKey
CSXNXFJHKMUECN-UHFFFAOYSA-N
Compound name
4-(2-phenylethyl)piperazine-1-carbodithioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.09116 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.09844 156.5
[M+Na]+ 289.08038 162.3
[M-H]- 265.08388 159.2
[M+NH4]+ 284.12498 171.0
[M+K]+ 305.05432 156.6
[M+H-H2O]+ 249.08842 148.7
[M+HCOO]- 311.08936 163.1
[M+CH3COO]- 325.10501 166.1
[M+Na-2H]- 287.06583 155.4
[M]+ 266.09061 154.2
[M]- 266.09171 154.2
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.