PubChemLite - 28118-15-2 (C35H33N2O2)

Structural Information

Molecular Formula

SMILES

CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CC)C=C4N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CC

InChI

InChI=1S/C35H33N2O2/c1-4-25(21-34-36(5-2)30-23-28(17-19-32(30)38-34)26-13-9-7-10-14-26)22-35-37(6-3)31-24-29(18-20-33(31)39-35)27-15-11-8-12-16-27/h7-24H,4-6H2,1-3H3/q+1

InChIKey

GJDCORVLYUCREY-UHFFFAOYSA-N

Compound name

3-ethyl-2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-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]+	514.26148	239.6
[M+Na]+	536.24342	246.5
[M-H]-	512.24692	252.9
[M+NH4]+	531.28802	245.0
[M+K]+	552.21736	233.7
[M+H-H2O]+	496.25146	230.4
[M+HCOO]-	558.25240	254.1
[M+CH3COO]-	572.26805	246.2
[M+Na-2H]-	534.22887	236.6
[M]+	513.25365	242.5
[M]-	513.25475	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.26148

239.6

[M+Na]+

536.24342

246.5

[M-H]-

512.24692

252.9

[M+NH4]+

531.28802

245.0

[M+K]+

552.21736

233.7

[M+H-H2O]+

496.25146

230.4

[M+HCOO]-

558.25240

254.1

[M+CH3COO]-

572.26805

246.2

[M+Na-2H]-

534.22887

236.6

[M]+

513.25365

242.5

[M]-

513.25475

242.5

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

28118-15-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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