PubChemLite - 3,3'-dipropylthiadicarbocyanine iodide (C25H27N2S2)

Structural Information

Molecular Formula

SMILES

CCCN\1C2=CC=CC=C2S/C1=C\C=C\C=C\C3=[N+](C4=CC=CC=C4S3)CCC

InChI

InChI=1S/C25H27N2S2/c1-3-18-26-20-12-8-10-14-22(20)28-24(26)16-6-5-7-17-25-27(19-4-2)21-13-9-11-15-23(21)29-25/h5-17H,3-4,18-19H2,1-2H3/q+1

InChIKey

XJZXHBYIBXUEMY-UHFFFAOYSA-N

Compound name

(2Z)-3-propyl-2-[(2E,4E)-5-(3-propyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole

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]+	420.16884	204.0
[M+Na]+	442.15078	214.2
[M-H]-	418.15428	210.2
[M+NH4]+	437.19538	219.0
[M+K]+	458.12472	199.1
[M+H-H2O]+	402.15882	199.8
[M+HCOO]-	464.15976	213.9
[M+CH3COO]-	478.17541	216.4
[M+Na-2H]-	440.13623	201.9
[M]+	419.16101	208.6
[M]-	419.16211	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.16884

204.0

[M+Na]+

442.15078

214.2

[M-H]-

418.15428

210.2

[M+NH4]+

437.19538

219.0

[M+K]+

458.12472

199.1

[M+H-H2O]+

402.15882

199.8

[M+HCOO]-

464.15976

213.9

[M+CH3COO]-

478.17541

216.4

[M+Na-2H]-

440.13623

201.9

[M]+

419.16101

208.6

[M]-

419.16211

208.6

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

3,3'-dipropylthiadicarbocyanine iodide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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