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

36
Patents

258.15796 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.165236 159.7
[M+Na]+ 281.147178 167.6
[M-H]- 257.150684 157.1
[M+NH4]+ 276.191783 171.6
[M+K]+ 297.121118 153.7
[M+H-H2O]+ 241.155220 159.1
[M+HCOO]- 303.156161 172.8
[M+CH3COO]- 317.171811 178.4
[M+Na-2H]- 279.132626 163.8
[M]+ 258.15741142 158.0
[M]- 258.15850858 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.