CID 86289315

Pulcherriminate

Structural Information

Molecular Formula
C12H19N2O4
SMILES
CC(C)CC1=C([N+](=C(C(=O)N1[O-])CC(C)C)[O-])O
InChI
InChI=1S/C12H19N2O4/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17/h7-8,15H,5-6H2,1-4H3/q-1
InChIKey
UTCZIVYBWSBCEV-UHFFFAOYSA-N
Compound name
5-hydroxy-3,6-bis(2-methylpropyl)-1,4-dioxidopyrazin-4-ium-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

255.13448 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.14176 157.0
[M+Na]+ 278.12370 165.6
[M-H]- 254.12720 154.9
[M+NH4]+ 273.16830 169.9
[M+K]+ 294.09764 158.8
[M+H-H2O]+ 238.13174 157.5
[M+HCOO]- 300.13268 173.8
[M+CH3COO]- 314.14833 185.3
[M+Na-2H]- 276.10915 158.6
[M]+ 255.13393 156.4
[M]- 255.13503 156.4
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.