CID 372935

Nsc648647

Structural Information

Molecular Formula
C12H15N7O3
SMILES
CCOC1=CC=C(C=C1)NC(=O)C(=O)NN2C(=NN=C2N)N
InChI
InChI=1S/C12H15N7O3/c1-2-22-8-5-3-7(4-6-8)15-9(20)10(21)18-19-11(13)16-17-12(19)14/h3-6H,2H2,1H3,(H2,13,16)(H2,14,17)(H,15,20)(H,18,21)
InChIKey
KQCFNGBFGGHCHV-UHFFFAOYSA-N
Compound name
N'-(3,5-diamino-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)oxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.12363 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.13091 166.4
[M+Na]+ 328.11285 172.7
[M-H]- 304.11635 169.8
[M+NH4]+ 323.15745 177.4
[M+K]+ 344.08679 170.3
[M+H-H2O]+ 288.12089 156.3
[M+HCOO]- 350.12183 190.3
[M+CH3COO]- 364.13748 212.1
[M+Na-2H]- 326.09830 169.3
[M]+ 305.12308 164.9
[M]- 305.12418 164.9
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.