CID 1945276

68123-41-1

Structural Information

Molecular Formula
C18H17N2O3
SMILES
C1=CC=C(C=C1)N/C=C/C2=[N+](C3=CC=CC=C3O2)CCC(=O)O
InChI
InChI=1S/C18H16N2O3/c21-18(22)11-13-20-15-8-4-5-9-16(15)23-17(20)10-12-19-14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H,21,22)/p+1
InChIKey
GRMYUDFDCFVVJZ-UHFFFAOYSA-O
Compound name
3-[2-[(E)-2-anilinoethenyl]-1,3-benzoxazol-3-ium-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

309.12393 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.13121 173.4
[M+Na]+ 332.11315 180.8
[M-H]- 308.11665 179.6
[M+NH4]+ 327.15775 186.7
[M+K]+ 348.08709 170.8
[M+H-H2O]+ 292.12119 167.7
[M+HCOO]- 354.12213 195.2
[M+CH3COO]- 368.13778 196.5
[M+Na-2H]- 330.09860 181.2
[M]+ 309.12338 175.0
[M]- 309.12448 175.0
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