PubChemLite - (2-styryl-5-azepan-1-yl-1,3-oxazol-4-yl)(triphenyl)phosphonium iodide (C35H34N2OP)

Structural Information

Molecular Formula

SMILES

C1CCCN(CC1)C2=C(N=C(O2)/C=C/C3=CC=CC=C3)[P+](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C35H34N2OP/c1-2-16-28-37(27-15-1)35-34(36-33(38-35)26-25-29-17-7-3-8-18-29)39(30-19-9-4-10-20-30,31-21-11-5-12-22-31)32-23-13-6-14-24-32/h3-14,17-26H,1-2,15-16,27-28H2/q+1/b26-25+

InChIKey

GEQDPQAYQGOZRY-OCEACIFDSA-N

Compound name

[5-(azepan-1-yl)-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]-triphenylphosphanium

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]+	530.24818	244.6
[M+Na]+	552.23012	243.8
[M-H]-	528.23362	257.4
[M+NH4]+	547.27472	244.8
[M+K]+	568.20406	235.2
[M+H-H2O]+	512.23816	231.1
[M+HCOO]-	574.23910	260.4
[M+CH3COO]-	588.25475	247.4
[M+Na-2H]-	550.21557	240.1
[M]+	529.24035	234.0
[M]-	529.24145	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.24818

244.6

[M+Na]+

552.23012

243.8

[M-H]-

528.23362

257.4

[M+NH4]+

547.27472

244.8

[M+K]+

568.20406

235.2

[M+H-H2O]+

512.23816

231.1

[M+HCOO]-

574.23910

260.4

[M+CH3COO]-

588.25475

247.4

[M+Na-2H]-

550.21557

240.1

[M]+

529.24035

234.0

[M]-

529.24145

234.0

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

(2-styryl-5-azepan-1-yl-1,3-oxazol-4-yl)(triphenyl)phosphonium iodide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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