CID 388159

Nsc682723

Structural Information

Molecular Formula
C9H10N4O3
SMILES
CCCC1=NNC(=O)N1N2C(=O)C=CC2=O
InChI
InChI=1S/C9H10N4O3/c1-2-3-6-10-11-9(16)12(6)13-7(14)4-5-8(13)15/h4-5H,2-3H2,1H3,(H,11,16)
InChIKey
JJSHNTJQZKDCIP-UHFFFAOYSA-N
Compound name
1-(5-oxo-3-propyl-1H-1,2,4-triazol-4-yl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.07529 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.08257 146.3
[M+Na]+ 245.06451 157.5
[M-H]- 221.06801 147.9
[M+NH4]+ 240.10911 162.4
[M+K]+ 261.03845 154.1
[M+H-H2O]+ 205.07255 138.2
[M+HCOO]- 267.07349 166.7
[M+CH3COO]- 281.08914 184.8
[M+Na-2H]- 243.04996 147.1
[M]+ 222.07474 147.6
[M]- 222.07584 147.6
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.