PubChemLite - 3,3'-dipentyloxacarbocyanine (C27H33N2O2)

Structural Information

Molecular Formula

SMILES

CCCCCN\1C2=CC=CC=C2O/C1=C\C=C\C3=[N+](C4=CC=CC=C4O3)CCCCC

InChI

InChI=1S/C27H33N2O2/c1-3-5-11-20-28-22-14-7-9-16-24(22)30-26(28)18-13-19-27-29(21-12-6-4-2)23-15-8-10-17-25(23)31-27/h7-10,13-19H,3-6,11-12,20-21H2,1-2H3/q+1

InChIKey

ZLQJJALHJYCWSH-UHFFFAOYSA-N

Compound name

(2Z)-3-pentyl-2-[(E)-3-(3-pentyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-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]+	418.26148	212.9
[M+Na]+	440.24342	220.2
[M-H]-	416.24692	219.7
[M+NH4]+	435.28802	223.5
[M+K]+	456.21736	208.6
[M+H-H2O]+	400.25146	206.2
[M+HCOO]-	462.25240	229.4
[M+CH3COO]-	476.26805	220.6
[M+Na-2H]-	438.22887	213.8
[M]+	417.25365	218.8
[M]-	417.25475	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.26148

212.9

[M+Na]+

440.24342

220.2

[M-H]-

416.24692

219.7

[M+NH4]+

435.28802

223.5

[M+K]+

456.21736

208.6

[M+H-H2O]+

400.25146

206.2

[M+HCOO]-

462.25240

229.4

[M+CH3COO]-

476.26805

220.6

[M+Na-2H]-

438.22887

213.8

[M]+

417.25365

218.8

[M]-

417.25475

218.8

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

3,3'-dipentyloxacarbocyanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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