PubChemLite - Benzoxazole, 2,2'-(1,4-naphthalenediyl)bis[5-(ethylsulfonyl)- (C28H22N2O6S2)

Structural Information

Molecular Formula

SMILES

CCS(=O)(=O)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C4=CC=CC=C43)C5=NC6=C(O5)C=CC(=C6)S(=O)(=O)CC

InChI

InChI=1S/C28H22N2O6S2/c1-3-37(31,32)17-9-13-25-23(15-17)29-27(35-25)21-11-12-22(20-8-6-5-7-19(20)21)28-30-24-16-18(38(33,34)4-2)10-14-26(24)36-28/h5-16H,3-4H2,1-2H3

InChIKey

VKMDEOVMXQHORY-UHFFFAOYSA-N

Compound name

5-ethylsulfonyl-2-[4-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)naphthalen-1-yl]-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]+	547.09918	232.0
[M+Na]+	569.08112	245.6
[M-H]-	545.08462	245.3
[M+NH4]+	564.12572	239.6
[M+K]+	585.05506	242.3
[M+H-H2O]+	529.08916	226.9
[M+HCOO]-	591.09010	241.8
[M+CH3COO]-	605.10575	241.5
[M+Na-2H]-	567.06657	236.6
[M]+	546.09135	245.9
[M]-	546.09245	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.09918

232.0

[M+Na]+

569.08112

245.6

[M-H]-

545.08462

245.3

[M+NH4]+

564.12572

239.6

[M+K]+

585.05506

242.3

[M+H-H2O]+

529.08916

226.9

[M+HCOO]-

591.09010

241.8

[M+CH3COO]-

605.10575

241.5

[M+Na-2H]-

567.06657

236.6

[M]+

546.09135

245.9

[M]-

546.09245

245.9

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

Benzoxazole, 2,2'-(1,4-naphthalenediyl)bis[5-(ethylsulfonyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe