CID 5388444

Nsc636338

Structural Information

Molecular Formula
C6H6N4O3
SMILES
C1=NNC(=N1)NC(=O)/C=C/C(=O)O
InChI
InChI=1S/C6H6N4O3/c11-4(1-2-5(12)13)9-6-7-3-8-10-6/h1-3H,(H,12,13)(H2,7,8,9,10,11)/b2-1+
InChIKey
RJXGFRWICKNRQD-OWOJBTEDSA-N
Compound name
(E)-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

182.04399 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.05127 136.8
[M+Na]+ 205.03321 143.9
[M-H]- 181.03671 134.0
[M+NH4]+ 200.07781 152.3
[M+K]+ 221.00715 141.6
[M+H-H2O]+ 165.04125 129.0
[M+HCOO]- 227.04219 156.5
[M+CH3COO]- 241.05784 174.4
[M+Na-2H]- 203.01866 141.2
[M]+ 182.04344 134.0
[M]- 182.04454 134.0
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.