CID 387563

Nsc681520

Structural Information

Molecular Formula
C9H14N4O4
SMILES
CCC1=NNC(=O)N1NC(=O)CCCC(=O)O
InChI
InChI=1S/C9H14N4O4/c1-2-6-10-11-9(17)13(6)12-7(14)4-3-5-8(15)16/h2-5H2,1H3,(H,11,17)(H,12,14)(H,15,16)
InChIKey
URNZIYXDNHZALG-UHFFFAOYSA-N
Compound name
5-[(3-ethyl-5-oxo-1H-1,2,4-triazol-4-yl)amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.1015 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.10878 152.5
[M+Na]+ 265.09072 159.8
[M-H]- 241.09422 149.9
[M+NH4]+ 260.13532 166.0
[M+K]+ 281.06466 157.3
[M+H-H2O]+ 225.09876 144.6
[M+HCOO]- 287.09970 171.3
[M+CH3COO]- 301.11535 188.9
[M+Na-2H]- 263.07617 154.0
[M]+ 242.10095 153.0
[M]- 242.10205 153.0
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.