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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	304.027416	165.2
[M+Na]+	326.009358	176.5
[M-H]-	302.012864	173.1
[M+NH4]+	321.053963	182.3
[M+K]+	341.983298	174.1
[M+H-H2O]+	286.017400	160.3
[M+HCOO]-	348.018341	183.5
[M+CH3COO]-	362.033991	196.9
[M+Na-2H]-	323.994806	165.6
[M]+	303.01959142	173.2
[M]-	303.02068858	173.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.