CID 138542

3,6-bis(hydroxymethyl)-2,5-piperazinedione

Structural Information

Molecular Formula
C6H10N2O4
SMILES
C(C1C(=O)NC(C(=O)N1)CO)O
InChI
InChI=1S/C6H10N2O4/c9-1-3-5(11)8-4(2-10)6(12)7-3/h3-4,9-10H,1-2H2,(H,7,12)(H,8,11)
InChIKey
SUWGHSHLNOADHI-UHFFFAOYSA-N
Compound name
3,6-bis(hydroxymethyl)piperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

174.06406 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.071336 137.2
[M+Na]+ 197.053278 144.3
[M-H]- 173.056784 132.6
[M+NH4]+ 192.097883 152.1
[M+K]+ 213.027218 140.8
[M+H-H2O]+ 157.061320 131.4
[M+HCOO]- 219.062261 150.8
[M+CH3COO]- 233.077911 169.2
[M+Na-2H]- 195.038726 139.7
[M]+ 174.06351142 130.8
[M]- 174.06460858 130.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe