CID 42874

Brn 1139492

Structural Information

Molecular Formula
C16H12ClNO3
SMILES
CC(C1=C2C(=CC=C1)N=C(O2)C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C16H12ClNO3/c1-9(16(19)20)12-3-2-4-13-14(12)21-15(18-13)10-5-7-11(17)8-6-10/h2-9H,1H3,(H,19,20)
InChIKey
SOMWHIGQBXDHPP-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.05057 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.05785 164.8
[M+Na]+ 324.03979 180.7
[M+NH4]+ 319.08439 172.9
[M+K]+ 340.01373 175.7
[M-H]- 300.04329 169.3
[M+Na-2H]- 322.02524 172.0
[M]+ 301.05002 168.7
[M]- 301.05112 168.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.