PubChemLite - 6009-02-5 (C38H61N3S3)

Structural Information

Molecular Formula

SMILES

CCCCCCCN1C(=CSC1=CC=C(C=CC2=[N+](C(=CS2)C)CCCCCCC)C3=[N+](C(=CS3)C)CCCCCCC)C

InChI

InChI=1S/C38H61N3S3/c1-7-10-13-16-19-26-39-32(4)29-42-36(39)24-22-35(38-41(34(6)31-44-38)28-21-18-15-12-9-3)23-25-37-40(33(5)30-43-37)27-20-17-14-11-8-2/h22-25,29-31H,7-21,26-28H2,1-6H3/q+2

InChIKey

FKFUHAJJKUCVRF-UHFFFAOYSA-N

Compound name

2-[3,5-bis(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-heptyl-4-methyl-1,3-thiazole

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]+	656.41008	258.0
[M+Na]+	678.39202	262.0
[M-H]-	654.39552	262.9
[M+NH4]+	673.43662	262.6
[M+K]+	694.36596	240.5
[M+H-H2O]+	638.40006	254.9
[M+HCOO]-	700.40100	258.7
[M+CH3COO]-	714.41665	254.3
[M+Na-2H]-	676.37747	246.3
[M]+	655.40225	264.9
[M]-	655.40335	264.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

656.41008

258.0

[M+Na]+

678.39202

262.0

[M-H]-

654.39552

262.9

[M+NH4]+

673.43662

262.6

[M+K]+

694.36596

240.5

[M+H-H2O]+

638.40006

254.9

[M+HCOO]-

700.40100

258.7

[M+CH3COO]-

714.41665

254.3

[M+Na-2H]-

676.37747

246.3

[M]+

655.40225

264.9

[M]-

655.40335

264.9

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

6009-02-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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