PubChemLite - Sulforhodamine b (C27H31N2O7S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p+1

InChIKey

IOOMXAQUNPWDLL-UHFFFAOYSA-O

Compound name

[6-(diethylamino)-9-(2,4-disulfophenyl)xanthen-3-ylidene]-diethylazanium

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]+	560.16458	227.2
[M+Na]+	582.14652	231.1
[M-H]-	558.15002	234.4
[M+NH4]+	577.19112	231.0
[M+K]+	598.12046	222.7
[M+H-H2O]+	542.15456	220.5
[M+HCOO]-	604.15550	233.3
[M+CH3COO]-	618.17115	246.7
[M+Na-2H]-	580.13197	236.2
[M]+	559.15675	234.3
[M]-	559.15785	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.16458

227.2

[M+Na]+

582.14652

231.1

[M-H]-

558.15002

234.4

[M+NH4]+

577.19112

231.0

[M+K]+

598.12046

222.7

[M+H-H2O]+

542.15456

220.5

[M+HCOO]-

604.15550

233.3

[M+CH3COO]-

618.17115

246.7

[M+Na-2H]-

580.13197

236.2

[M]+

559.15675

234.3

[M]-

559.15785

234.3

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

Sulforhodamine b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe