PubChemLite - 63148-83-4 (C25H25N2O3S2)

Structural Information

Molecular Formula

SMILES

CC(CC[N+]1=C(SC2=CC3=CC=CC=C3C=C21)C=CC=CNC4=CC=CC=C4)S(=O)(=O)O

InChI

InChI=1S/C25H24N2O3S2/c1-19(32(28,29)30)14-16-27-23-17-20-9-5-6-10-21(20)18-24(23)31-25(27)13-7-8-15-26-22-11-3-2-4-12-22/h2-13,15,17-19H,14,16H2,1H3,(H,28,29,30)/p+1

InChIKey

DKXSAABHHCPLME-UHFFFAOYSA-O

Compound name

4-[2-(4-anilinobuta-1,3-dienyl)benzo[f][1,3]benzothiazol-3-ium-3-yl]butane-2-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]+	466.13793	210.6
[M+Na]+	488.11987	217.6
[M-H]-	464.12337	215.8
[M+NH4]+	483.16447	220.7
[M+K]+	504.09381	203.1
[M+H-H2O]+	448.12791	205.9
[M+HCOO]-	510.12885	219.3
[M+CH3COO]-	524.14450	221.7
[M+Na-2H]-	486.10532	215.7
[M]+	465.13010	214.3
[M]-	465.13120	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.13793

210.6

[M+Na]+

488.11987

217.6

[M-H]-

464.12337

215.8

[M+NH4]+

483.16447

220.7

[M+K]+

504.09381

203.1

[M+H-H2O]+

448.12791

205.9

[M+HCOO]-

510.12885

219.3

[M+CH3COO]-

524.14450

221.7

[M+Na-2H]-

486.10532

215.7

[M]+

465.13010

214.3

[M]-

465.13120

214.3

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

63148-83-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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