CID 39946

51234-39-0

Structural Information

Molecular Formula
C16H12BrNO3
SMILES
CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)Br)C(=O)O
InChI
InChI=1S/C16H12BrNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)
InChIKey
GLOMGORQFPPRCE-UHFFFAOYSA-N
Compound name
2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

345.00006 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.00734 172.2
[M+Na]+ 367.98928 184.4
[M-H]- 343.99278 181.2
[M+NH4]+ 363.03388 188.8
[M+K]+ 383.96322 174.0
[M+H-H2O]+ 327.99732 171.4
[M+HCOO]- 389.99826 190.5
[M+CH3COO]- 404.01391 185.9
[M+Na-2H]- 365.97473 176.8
[M]+ 344.99951 194.1
[M]- 345.00061 194.1
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

patents stripe