CID 6695

Rhodamine b cation

Structural Information

Molecular Formula
C28H31N2O3
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O
InChI
InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1
InChIKey
CVAVMIODJQHEEH-UHFFFAOYSA-O
Compound name
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

9759
References

196535
Patents

443.23346 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.24074 209.6
[M+Na]+ 466.22268 226.2
[M+NH4]+ 461.26728 218.1
[M+K]+ 482.19662 218.1
[M-H]- 442.22618 219.3
[M+Na-2H]- 464.20813 217.0
[M]+ 443.23291 215.3
[M]- 443.23401 215.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe