CID 207104

1-piperazinecarbodithioic acid, 4-((2,6-xylylcarbamoyl)methyl)-, monosodium salt, hydrate

Structural Information

Molecular Formula
C15H21N3OS2
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)C(=S)S
InChI
InChI=1S/C15H21N3OS2/c1-11-4-3-5-12(2)14(11)16-13(19)10-17-6-8-18(9-7-17)15(20)21/h3-5H,6-10H2,1-2H3,(H,16,19)(H,20,21)
InChIKey
IYAAWKHCBLSBNS-UHFFFAOYSA-N
Compound name
4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1-carbodithioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.1126 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.11988 171.7
[M+Na]+ 346.10182 176.9
[M-H]- 322.10532 174.5
[M+NH4]+ 341.14642 183.7
[M+K]+ 362.07576 170.9
[M+H-H2O]+ 306.10986 163.7
[M+HCOO]- 368.11080 177.6
[M+CH3COO]- 382.12645 208.5
[M+Na-2H]- 344.08727 168.6
[M]+ 323.11205 170.2
[M]- 323.11315 170.2
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.