4,4'-bis(5-methyl-2-benzoxazolyl)stilbene (C30H22N2O2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)/C=C/C4=CC=C(C=C4)C5=NC6=C(O5)C=CC(=C6)C

InChI

InChI=1S/C30H22N2O2/c1-19-3-15-27-25(17-19)31-29(33-27)23-11-7-21(8-12-23)5-6-22-9-13-24(14-10-22)30-32-26-18-20(2)4-16-28(26)34-30/h3-18H,1-2H3/b6-5+

InChIKey

OKEZAUMKBWTTCR-AATRIKPKSA-N

Compound name

5-methyl-2-[4-[(E)-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole

Related CIDs

2D Structure

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]+	443.175396	211.8
[M+Na]+	465.157338	224.0
[M-H]-	441.160844	226.7
[M+NH4]+	460.201943	221.0
[M+K]+	481.131278	217.2
[M+H-H2O]+	425.165380	201.3
[M+HCOO]-	487.166321	232.2
[M+CH3COO]-	501.181971	222.5
[M+Na-2H]-	463.142786	212.2
[M]+	442.16757142	218.8
[M]-	442.16866858	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.175396

211.8

[M+Na]+

465.157338

224.0

[M-H]-

441.160844

226.7

[M+NH4]+

460.201943

221.0

[M+K]+

481.131278

217.2

[M+H-H2O]+

425.165380

201.3

[M+HCOO]-

487.166321

232.2

[M+CH3COO]-

501.181971

222.5

[M+Na-2H]-

463.142786

212.2

[M]+

442.16757142

218.8

[M]-

442.16866858

218.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4,4'-bis(5-methyl-2-benzoxazolyl)stilbene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe