CID 2561661

Sodium 3-(3-{[(2,3-dimethylphenyl)carbamoyl]methyl}-1,2,4-oxadiazol-5-yl)propanoate

Structural Information

Molecular Formula
C15H17N3O4
SMILES
CC1=C(C(=CC=C1)NC(=O)CC2=NOC(=N2)CCC(=O)O)C
InChI
InChI=1S/C15H17N3O4/c1-9-4-3-5-11(10(9)2)16-13(19)8-12-17-14(22-18-12)6-7-15(20)21/h3-5H,6-8H2,1-2H3,(H,16,19)(H,20,21)
InChIKey
RTOIFSNDSOAJMY-UHFFFAOYSA-N
Compound name
3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.12192 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.129196 170.4
[M+Na]+ 326.111138 177.6
[M-H]- 302.114644 174.5
[M+NH4]+ 321.155743 182.2
[M+K]+ 342.085078 175.5
[M+H-H2O]+ 286.119180 161.8
[M+HCOO]- 348.120121 190.4
[M+CH3COO]- 362.135771 204.3
[M+Na-2H]- 324.096586 171.7
[M]+ 303.12137142 173.8
[M]- 303.12246858 173.8
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.