CID 6310372

Nsc682727

Structural Information

Molecular Formula
C13H11ClN4O4
SMILES
C1=CC(=CC=C1CC2=NNC(=O)N2NC(=O)/C=C/C(=O)O)Cl
InChI
InChI=1S/C13H11ClN4O4/c14-9-3-1-8(2-4-9)7-10-15-16-13(22)18(10)17-11(19)5-6-12(20)21/h1-6H,7H2,(H,16,22)(H,17,19)(H,20,21)/b6-5+
InChIKey
AKAQPUPIWXZUEM-AATRIKPKSA-N
Compound name
(E)-4-[[3-[(4-chlorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-4-yl]amino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.04688 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.05416 168.8
[M+Na]+ 345.03610 177.4
[M-H]- 321.03960 169.8
[M+NH4]+ 340.08070 179.7
[M+K]+ 361.01004 171.2
[M+H-H2O]+ 305.04414 160.5
[M+HCOO]- 367.04508 183.3
[M+CH3COO]- 381.06073 200.4
[M+Na-2H]- 343.02155 169.7
[M]+ 322.04633 170.0
[M]- 322.04743 170.0
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.