CID 3059539

Brn 5607669

Structural Information

Molecular Formula
C14H9NO5S
SMILES
C1=CSC(=C1)C(=O)C2=CC3=C(C=C2)N(C(=O)O3)CC(=O)O
InChI
InChI=1S/C14H9NO5S/c16-12(17)7-15-9-4-3-8(6-10(9)20-14(15)19)13(18)11-2-1-5-21-11/h1-6H,7H2,(H,16,17)
InChIKey
RSVVBJNLUCREPF-UHFFFAOYSA-N
Compound name
2-[2-oxo-6-(thiophene-2-carbonyl)-1,3-benzoxazol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.02014 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.02742 165.2
[M+Na]+ 326.00936 176.5
[M-H]- 302.01286 173.1
[M+NH4]+ 321.05396 182.3
[M+K]+ 341.98330 174.1
[M+H-H2O]+ 286.01740 160.3
[M+HCOO]- 348.01834 183.5
[M+CH3COO]- 362.03399 196.9
[M+Na-2H]- 323.99481 165.6
[M]+ 303.01959 173.2
[M]- 303.02069 173.2
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.