CID 199763

Brn 2997770

Structural Information

Molecular Formula
C12H12N4O3
SMILES
C1=CC(=CC=C1C2=NC=NN2)NC(=O)CCC(=O)O
InChI
InChI=1S/C12H12N4O3/c17-10(5-6-11(18)19)15-9-3-1-8(2-4-9)12-13-7-14-16-12/h1-4,7H,5-6H2,(H,15,17)(H,18,19)(H,13,14,16)
InChIKey
KAXIIMZTKRDYBO-UHFFFAOYSA-N
Compound name
4-oxo-4-[4-(1H-1,2,4-triazol-5-yl)anilino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.09094 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.098216 156.8
[M+Na]+ 283.080158 163.0
[M-H]- 259.083664 157.3
[M+NH4]+ 278.124763 169.0
[M+K]+ 299.054098 159.2
[M+H-H2O]+ 243.088200 147.7
[M+HCOO]- 305.089141 175.8
[M+CH3COO]- 319.104791 191.0
[M+Na-2H]- 281.065606 160.1
[M]+ 260.09039142 155.0
[M]- 260.09148858 155.0
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.