CID 17586439

919730-65-7

Structural Information

Molecular Formula
C16H12N2O4
SMILES
C1=CC=C(C=C1)C2=C3C=C(C=CC3=NO2)C(=O)NCC(=O)O
InChI
InChI=1S/C16H12N2O4/c19-14(20)9-17-16(21)11-6-7-13-12(8-11)15(22-18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,17,21)(H,19,20)
InChIKey
KLMJONZBTRFVFL-UHFFFAOYSA-N
Compound name
2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.0797 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.086976 164.7
[M+Na]+ 319.068918 172.9
[M-H]- 295.072424 171.2
[M+NH4]+ 314.113523 178.7
[M+K]+ 335.042858 170.1
[M+H-H2O]+ 279.076960 156.7
[M+HCOO]- 341.077901 186.9
[M+CH3COO]- 355.093551 200.8
[M+Na-2H]- 317.054366 170.2
[M]+ 296.07915142 167.8
[M]- 296.08024858 167.8
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.