CID 53537

Brn 5614066

Structural Information

Molecular Formula
C17H12ClNO5
SMILES
CC(C(=O)O)N1C2=C(C=C(C=C2)C(=O)C3=CC=C(C=C3)Cl)OC1=O
InChI
InChI=1S/C17H12ClNO5/c1-9(16(21)22)19-13-7-4-11(8-14(13)24-17(19)23)15(20)10-2-5-12(18)6-3-10/h2-9H,1H3,(H,21,22)
InChIKey
WAWLEHVRZVLJFC-UHFFFAOYSA-N
Compound name
2-[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

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.04768 173.1
[M+Na]+ 368.02962 184.1
[M-H]- 344.03312 180.3
[M+NH4]+ 363.07422 186.8
[M+K]+ 384.00356 180.3
[M+H-H2O]+ 328.03766 166.6
[M+HCOO]- 390.03860 188.7
[M+CH3COO]- 404.05425 208.0
[M+Na-2H]- 366.01507 174.7
[M]+ 345.03985 180.7
[M]- 345.04095 180.7
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.