CID 71362907

4763-80-8

Structural Information

Molecular Formula

C₂₂H₁₄ClNO₂

SMILES

C1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)C=CC4=CC=C(C=C4)C(=O)Cl

InChI

InChI=1S/C22H14ClNO2/c23-21(25)17-11-7-15(8-12-17)5-6-16-9-13-18(14-10-16)22-24-19-3-1-2-4-20(19)26-22/h1-14H

InChIKey

MYDCMZDIHNOWRH-UHFFFAOYSA-N

Compound name

4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]benzoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 359.07132 Da
Monoisotopic Mass: 6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	360.078596	185.6
[M+Na]+	382.060538	196.2
[M-H]-	358.064044	196.0
[M+NH4]+	377.105143	198.9
[M+K]+	398.034478	189.1
[M+H-H2O]+	342.068580	176.5
[M+HCOO]-	404.069521	203.2
[M+CH3COO]-	418.085171	197.2
[M+Na-2H]-	380.045986	189.1
[M]+	359.07077142	191.0
[M]-	359.07186858	191.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe