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]+ 304.12920 170.4
[M+Na]+ 326.11114 177.6
[M-H]- 302.11464 174.5
[M+NH4]+ 321.15574 182.2
[M+K]+ 342.08508 175.5
[M+H-H2O]+ 286.11918 161.8
[M+HCOO]- 348.12012 190.4
[M+CH3COO]- 362.13577 204.3
[M+Na-2H]- 324.09659 171.7
[M]+ 303.12137 173.8
[M]- 303.12247 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.