CID 135429911

Nsc382722

Structural Information

Molecular Formula
C13H13N5O5
SMILES
COC(=O)C(=O)C1CCCC(C1=O)C2=C(N3C(=N)N=NC3=N2)O
InChI
InChI=1S/C13H13N5O5/c1-23-11(22)9(20)6-4-2-3-5(8(6)19)7-10(21)18-12(14)16-17-13(18)15-7/h5-6,14,21H,2-4H2,1H3
InChIKey
MGHFIVGHIXFKNF-UHFFFAOYSA-N
Compound name
methyl 2-[3-(5-hydroxy-3-iminoimidazo[2,1-c][1,2,4]triazol-6-yl)-2-oxocyclohexyl]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.09167 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09895 169.8
[M+Na]+ 342.08089 177.6
[M-H]- 318.08439 172.1
[M+NH4]+ 337.12549 182.1
[M+K]+ 358.05483 174.9
[M+H-H2O]+ 302.08893 161.7
[M+HCOO]- 364.08987 185.4
[M+CH3COO]- 378.10552 206.6
[M+Na-2H]- 340.06634 167.9
[M]+ 319.09112 169.3
[M]- 319.09222 169.3
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.