CID 86649

Benzoic acid, 4-[2-[4-(5-methyl-2-benzoxazolyl)phenyl]ethenyl]-, methyl ester

Structural Information

Molecular Formula
C24H19NO3
SMILES
CC1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)C=CC4=CC=C(C=C4)C(=O)OC
InChI
InChI=1S/C24H19NO3/c1-16-3-14-22-21(15-16)25-23(28-22)19-10-6-17(7-11-19)4-5-18-8-12-20(13-9-18)24(26)27-2/h3-15H,1-2H3
InChIKey
QQKFUTGTZXPBGA-UHFFFAOYSA-N
Compound name
methyl 4-[2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

369.1365 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.14378 190.5
[M+Na]+ 392.12572 200.1
[M-H]- 368.12922 201.3
[M+NH4]+ 387.17032 202.7
[M+K]+ 408.09966 194.8
[M+H-H2O]+ 352.13376 180.7
[M+HCOO]- 414.13470 212.2
[M+CH3COO]- 428.15035 201.8
[M+Na-2H]- 390.11117 192.8
[M]+ 369.13595 195.7
[M]- 369.13705 195.7
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