CID 135429912

Nsc382923

Structural Information

Molecular Formula
C13H17N5O4
SMILES
CCCC(C(=O)C(C)C1=C(N2C(=N)N=NC2=N1)O)C(=O)OC
InChI
InChI=1S/C13H17N5O4/c1-4-5-7(11(21)22-3)9(19)6(2)8-10(20)18-12(14)16-17-13(18)15-8/h6-7,14,20H,4-5H2,1-3H3
InChIKey
JYLUSPBXSUTLFO-UHFFFAOYSA-N
Compound name
methyl 4-(5-hydroxy-3-iminoimidazo[2,1-c][1,2,4]triazol-6-yl)-3-oxo-2-propylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.12805 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.13533 170.5
[M+Na]+ 330.11727 177.8
[M-H]- 306.12077 169.8
[M+NH4]+ 325.16187 183.6
[M+K]+ 346.09121 176.3
[M+H-H2O]+ 290.12531 162.7
[M+HCOO]- 352.12625 186.9
[M+CH3COO]- 366.14190 206.9
[M+Na-2H]- 328.10272 168.4
[M]+ 307.12750 173.9
[M]- 307.12860 173.9
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.