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]+ 161.03793 131.8
[M+Na]+ 183.01987 139.4
[M-H]- 159.02337 129.9
[M+NH4]+ 178.06447 149.1
[M+K]+ 198.99381 135.8
[M+H-H2O]+ 143.02791 126.0
[M+HCOO]- 205.02885 143.2
[M+CH3COO]- 219.04450 169.0
[M+Na-2H]- 181.00532 133.2
[M]+ 160.03010 127.6
[M]- 160.03120 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