PubChemLite - 207231-99-0 (C31H27N2O2)

Structural Information

Molecular Formula

SMILES

CCN\1C2=C(C=CC(=C2)C3=CC=CC=C3)O/C1=C\C4=[N+](C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CC

InChI

InChI=1S/C31H27N2O2/c1-3-32-26-19-24(22-11-7-5-8-12-22)15-17-28(26)34-30(32)21-31-33(4-2)27-20-25(16-18-29(27)35-31)23-13-9-6-10-14-23/h5-21H,3-4H2,1-2H3/q+1

InChIKey

MDUTZXFVBSCTPH-UHFFFAOYSA-N

Compound name

(2Z)-3-ethyl-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-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]+	460.21452	221.8
[M+Na]+	482.19646	230.8
[M-H]-	458.19996	235.8
[M+NH4]+	477.24106	229.6
[M+K]+	498.17040	218.7
[M+H-H2O]+	442.20450	213.2
[M+HCOO]-	504.20544	238.6
[M+CH3COO]-	518.22109	230.4
[M+Na-2H]-	480.18191	222.0
[M]+	459.20669	225.1
[M]-	459.20779	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.21452

221.8

[M+Na]+

482.19646

230.8

[M-H]-

458.19996

235.8

[M+NH4]+

477.24106

229.6

[M+K]+

498.17040

218.7

[M+H-H2O]+

442.20450

213.2

[M+HCOO]-

504.20544

238.6

[M+CH3COO]-

518.22109

230.4

[M+Na-2H]-

480.18191

222.0

[M]+

459.20669

225.1

[M]-

459.20779

225.1

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

207231-99-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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