CID 39962

51234-79-8

Structural Information

Molecular Formula
C16H12ClNO3
SMILES
CC(C1=CC2=C(C=C1)N=C(O2)C3=CC=CC=C3Cl)C(=O)O
InChI
InChI=1S/C16H12ClNO3/c1-9(16(19)20)10-6-7-13-14(8-10)21-15(18-13)11-4-2-3-5-12(11)17/h2-9H,1H3,(H,19,20)
InChIKey
JGOLVGGDNSGQMM-UHFFFAOYSA-N
Compound name
2-[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
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

patents stripe