CID 118610

Benzoic acid, 4-[2-[4-(2-benzoxazolyl)phenyl]ethenyl]-, methyl ester

Structural Information

Molecular Formula
C23H17NO3
SMILES
COC(=O)C1=CC=C(C=C1)C=CC2=CC=C(C=C2)C3=NC4=CC=CC=C4O3
InChI
InChI=1S/C23H17NO3/c1-26-23(25)19-14-10-17(11-15-19)7-6-16-8-12-18(13-9-16)22-24-20-4-2-3-5-21(20)27-22/h2-15H,1H3
InChIKey
PQENDJMQROQKKU-UHFFFAOYSA-N
Compound name
methyl 4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

355.12085 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.12813 185.5
[M+Na]+ 378.11007 194.8
[M-H]- 354.11357 196.2
[M+NH4]+ 373.15467 198.0
[M+K]+ 394.08401 189.6
[M+H-H2O]+ 338.11811 175.8
[M+HCOO]- 400.11905 207.6
[M+CH3COO]- 414.13470 197.0
[M+Na-2H]- 376.09552 189.2
[M]+ 355.12030 190.1
[M]- 355.12140 190.1
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