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

58
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 159.7
[M+Na]+ 281.14718 167.6
[M-H]- 257.15068 157.1
[M+NH4]+ 276.19178 171.6
[M+K]+ 297.12112 153.7
[M+H-H2O]+ 241.15522 159.1
[M+HCOO]- 303.15616 172.8
[M+CH3COO]- 317.17181 178.4
[M+Na-2H]- 279.13263 163.8
[M]+ 258.15741 158.0
[M]- 258.15851 158.0
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.