63815-67-8 (C25H26F3N2O4S2)

Structural Information

Molecular Formula

SMILES

CC[N+]1=C(C=CC2=C1C=CC(=C2)OC)C=C3N(C4=C(S3)C=CC(=C4)C(F)(F)F)CCCCS(=O)(=O)O

InChI

InChI=1S/C25H25F3N2O4S2/c1-3-29-19(8-6-17-14-20(34-2)9-10-21(17)29)16-24-30(12-4-5-13-36(31,32)33)22-15-18(25(26,27)28)7-11-23(22)35-24/h6-11,14-16H,3-5,12-13H2,1-2H3/p+1

InChIKey

YHZDVFLTJHWIPE-UHFFFAOYSA-O

Compound name

4-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]butane-1-sulfonic acid

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]+	540.135876	225.1
[M+Na]+	562.117818	232.9
[M-H]-	538.121324	225.2
[M+NH4]+	557.162423	231.6
[M+K]+	578.091758	219.1
[M+H-H2O]+	522.125860	218.0
[M+HCOO]-	584.126801	225.2
[M+CH3COO]-	598.142451	233.7
[M+Na-2H]-	560.103266	227.1
[M]+	539.12805142	227.4
[M]-	539.12914858	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.135876

225.1

[M+Na]+

562.117818

232.9

[M-H]-

538.121324

225.2

[M+NH4]+

557.162423

231.6

[M+K]+

578.091758

219.1

[M+H-H2O]+

522.125860

218.0

[M+HCOO]-

584.126801

225.2

[M+CH3COO]-

598.142451

233.7

[M+Na-2H]-

560.103266

227.1

[M]+

539.12805142

227.4

[M]-

539.12914858

227.4

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

63815-67-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe