CID 53535

Brn 5618355

Structural Information

Molecular Formula
C15H11NO5S
SMILES
C1=CSC(=C1)C(=O)C2=CC3=C(C=C2)N(C(=O)O3)CCC(=O)O
InChI
InChI=1S/C15H11NO5S/c17-13(18)5-6-16-10-4-3-9(8-11(10)21-15(16)20)14(19)12-2-1-7-22-12/h1-4,7-8H,5-6H2,(H,17,18)
InChIKey
HPWUUPGOAHOMGN-UHFFFAOYSA-N
Compound name
3-[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

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.04308 169.8
[M+Na]+ 340.02502 180.6
[M-H]- 316.02852 177.5
[M+NH4]+ 335.06962 186.3
[M+K]+ 355.99896 178.0
[M+H-H2O]+ 300.03306 164.6
[M+HCOO]- 362.03400 187.8
[M+CH3COO]- 376.04965 199.8
[M+Na-2H]- 338.01047 169.7
[M]+ 317.03525 178.1
[M]- 317.03635 178.1
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.