CID 65192

Sulforhodamine b

Structural Information

Molecular Formula
C27H31N2O7S2
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

compound 2d structure
4
Annotation Hits

548
References

54836
Patents

559.1573 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.16458 221.2
[M+Na]+ 582.14652 233.5
[M+NH4]+ 577.19112 226.2
[M+K]+ 598.12046 226.5
[M-H]- 558.15002 226.5
[M+Na-2H]- 580.13197 227.1
[M]+ 559.15675 225.7
[M]- 559.15785 225.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe