CID 53532

Brn 5624620

Structural Information

Molecular Formula
C17H12ClNO5
SMILES
C1=CC(=CC=C1C(=O)C2=CC3=C(C=C2)N(C(=O)O3)CCC(=O)O)Cl
InChI
InChI=1S/C17H12ClNO5/c18-12-4-1-10(2-5-12)16(22)11-3-6-13-14(9-11)24-17(23)19(13)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)
InChIKey
REAYAGKKTMZUQW-UHFFFAOYSA-N
Compound name
3-[6-(4-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.0404 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.04768 173.8
[M+Na]+ 368.02962 185.1
[M-H]- 344.03312 180.8
[M+NH4]+ 363.07422 187.5
[M+K]+ 384.00356 180.7
[M+H-H2O]+ 328.03766 167.0
[M+HCOO]- 390.03860 190.3
[M+CH3COO]- 404.05425 207.0
[M+Na-2H]- 366.01507 176.4
[M]+ 345.03985 181.9
[M]- 345.04095 181.9
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.