CID 5469109

Nsc683294

Structural Information

Molecular Formula
C14H14N4O4
SMILES
C/C(=C/C(=O)NN1C(=NNC1=O)CC2=CC=CC=C2)/C(=O)O
InChI
InChI=1S/C14H14N4O4/c1-9(13(20)21)7-12(19)17-18-11(15-16-14(18)22)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,16,22)(H,17,19)(H,20,21)/b9-7-
InChIKey
KCKVGQAUIGERGO-CLFYSBASSA-N
Compound name
(Z)-4-[(3-benzyl-5-oxo-1H-1,2,4-triazol-4-yl)amino]-2-methyl-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.1015 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.10878 167.5
[M+Na]+ 325.09072 173.9
[M-H]- 301.09422 168.2
[M+NH4]+ 320.13532 178.0
[M+K]+ 341.06466 169.6
[M+H-H2O]+ 285.09876 158.5
[M+HCOO]- 347.09970 185.3
[M+CH3COO]- 361.11535 199.3
[M+Na-2H]- 323.07617 168.0
[M]+ 302.10095 166.1
[M]- 302.10205 166.1
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.