CID 7131707

873790-30-8

Structural Information

Molecular Formula
C14H16N2O6S
SMILES
C1CCN(C1)S(=O)(=O)C2=CC3=C(C=C2)N(C(=O)O3)CCC(=O)O
InChI
InChI=1S/C14H16N2O6S/c17-13(18)5-8-16-11-4-3-10(9-12(11)22-14(16)19)23(20,21)15-6-1-2-7-15/h3-4,9H,1-2,5-8H2,(H,17,18)
InChIKey
YBATZZIXAWODNH-UHFFFAOYSA-N
Compound name
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

340.0729 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.080176 174.4
[M+Na]+ 363.062118 183.9
[M-H]- 339.065624 180.1
[M+NH4]+ 358.106723 188.4
[M+K]+ 379.036058 181.9
[M+H-H2O]+ 323.070160 169.2
[M+HCOO]- 385.071101 188.3
[M+CH3COO]- 399.086751 201.5
[M+Na-2H]- 361.047566 175.3
[M]+ 340.07235142 180.7
[M]- 340.07344858 180.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.