CID 199763

4922-55-8

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]+ 261.09822 157.9
[M+Na]+ 283.08016 167.3
[M+NH4]+ 278.12476 162.2
[M+K]+ 299.05410 165.7
[M-H]- 259.08366 157.4
[M+Na-2H]- 281.06561 162.8
[M]+ 260.09039 158.5
[M]- 260.09149 158.5
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.