CID 9571699

Nsc646780

Structural Information

Molecular Formula
C12H13N6O4
SMILES
C1=CC=[N+](C=C1)CC(=O)N/N=C(/C2C(=O)NC(=O)N2)\C(=O)N
InChI
InChI=1S/C12H12N6O4/c13-10(20)8(9-11(21)15-12(22)14-9)17-16-7(19)6-18-4-2-1-3-5-18/h1-5,9H,6H2,(H4-,13,14,15,16,19,20,21,22)/p+1
InChIKey
PNYVCEATKIHDHC-UHFFFAOYSA-O
Compound name
(2Z)-2-(2,5-dioxoimidazolidin-4-yl)-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.09982 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.10710 164.1
[M+Na]+ 328.08904 167.9
[M-H]- 304.09254 165.6
[M+NH4]+ 323.13364 173.6
[M+K]+ 344.06298 159.1
[M+H-H2O]+ 288.09708 157.2
[M+HCOO]- 350.09802 182.6
[M+CH3COO]- 364.11367 197.7
[M+Na-2H]- 326.07449 167.8
[M]+ 305.09927 156.5
[M]- 305.10037 156.5
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.