CID 49787209

3-(sulfanylmethyl)piperazine-2,5-dione

Structural Information

Molecular Formula
C5H8N2O2S
SMILES
C1C(=O)NC(C(=O)N1)CS
InChI
InChI=1S/C5H8N2O2S/c8-4-1-6-5(9)3(2-10)7-4/h3,10H,1-2H2,(H,6,9)(H,7,8)
InChIKey
KCMBEBKQGVGDGL-UHFFFAOYSA-N
Compound name
3-(sulfanylmethyl)piperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

160.03065 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.037926 131.8
[M+Na]+ 183.019868 139.4
[M-H]- 159.023374 129.9
[M+NH4]+ 178.064473 149.1
[M+K]+ 198.993808 135.8
[M+H-H2O]+ 143.027910 126.0
[M+HCOO]- 205.028851 143.2
[M+CH3COO]- 219.044501 169.0
[M+Na-2H]- 181.005316 133.2
[M]+ 160.03010142 127.6
[M]- 160.03119858 127.6
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