CID 70698373

Pulcherrimin

Structural Information

Molecular Formula
C12H22N2O4
SMILES
CC(C)CC1=C([N+](=C(C(=[N+]1O)O)CC(C)C)O)O
InChI
InChI=1S/C12H20N2O4/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17/h7-8,17H,5-6H2,1-4H3,(H-,15,16,18)/p+2
InChIKey
FOAJNGPUZICBJQ-UHFFFAOYSA-P
Compound name
1,4-dihydroxy-3,6-bis(2-methylpropyl)pyrazine-1,4-diium-2,5-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

40
Patents

258.15796 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.16524 158.5
[M+Na]+ 281.14718 172.5
[M+NH4]+ 276.19178 164.9
[M+K]+ 297.12112 171.3
[M-H]- 257.15068 159.5
[M+Na-2H]- 279.13263 161.4
[M]+ 258.15741 161.2
[M]- 258.15851 161.2
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.