CID 3039774

Brn 0564460

Structural Information

Molecular Formula
C16H12ClNO4
SMILES
CC(C1=CC2=C(C=C1)OC(=N2)C3=C(C=C(C=C3)Cl)O)C(=O)O
InChI
InChI=1S/C16H12ClNO4/c1-8(16(20)21)9-2-5-14-12(6-9)18-15(22-14)11-4-3-10(17)7-13(11)19/h2-8,19H,1H3,(H,20,21)
InChIKey
RHXMRQWWEAVLLU-UHFFFAOYSA-N
Compound name
2-[2-(4-chloro-2-hydroxyphenyl)-1,3-benzoxazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.04547 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05275 168.2
[M+Na]+ 340.03469 179.1
[M-H]- 316.03819 174.0
[M+NH4]+ 335.07929 182.6
[M+K]+ 356.00863 174.6
[M+H-H2O]+ 300.04273 162.0
[M+HCOO]- 362.04367 183.0
[M+CH3COO]- 376.05932 180.3
[M+Na-2H]- 338.02014 170.8
[M]+ 317.04492 174.2
[M]- 317.04602 174.2
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.