CID 53540

Brn 5607884

Structural Information

Molecular Formula
C15H11NO5S
SMILES
CC(C(=O)O)N1C2=C(C=C(C=C2)C(=O)C3=CC=CS3)OC1=O
InChI
InChI=1S/C15H11NO5S/c1-8(14(18)19)16-10-5-4-9(7-11(10)21-15(16)20)13(17)12-3-2-6-22-12/h2-8H,1H3,(H,18,19)
InChIKey
PWTWJIYMNWTEKI-UHFFFAOYSA-N
Compound name
2-[2-oxo-6-(thiophene-2-carbonyl)-1,3-benzoxazol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.0358 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.04308 169.9
[M+Na]+ 340.02502 180.3
[M-H]- 316.02852 177.7
[M+NH4]+ 335.06962 186.3
[M+K]+ 355.99896 178.3
[M+H-H2O]+ 300.03306 165.0
[M+HCOO]- 362.03400 186.8
[M+CH3COO]- 376.04965 200.7
[M+Na-2H]- 338.01047 168.9
[M]+ 317.03525 177.7
[M]- 317.03635 177.7
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.