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]+ 341.08018 174.4
[M+Na]+ 363.06212 183.9
[M-H]- 339.06562 180.1
[M+NH4]+ 358.10672 188.4
[M+K]+ 379.03606 181.9
[M+H-H2O]+ 323.07016 169.2
[M+HCOO]- 385.07110 188.3
[M+CH3COO]- 399.08675 201.5
[M+Na-2H]- 361.04757 175.3
[M]+ 340.07235 180.7
[M]- 340.07345 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.