CID 39964

51234-92-5

Structural Information

Molecular Formula
C16H12N2O5
SMILES
CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C16H12N2O5/c1-9(16(19)20)11-4-7-14-13(8-11)17-15(23-14)10-2-5-12(6-3-10)18(21)22/h2-9H,1H3,(H,19,20)
InChIKey
YLUWIWDPTZHXQS-UHFFFAOYSA-N
Compound name
2-[2-(4-nitrophenyl)-1,3-benzoxazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

312.07462 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08190 166.1
[M+Na]+ 335.06384 180.4
[M+NH4]+ 330.10844 172.6
[M+K]+ 351.03778 180.1
[M-H]- 311.06734 171.1
[M+Na-2H]- 333.04929 172.1
[M]+ 312.07407 169.4
[M]- 312.07517 169.4
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