CID 9871945

4,5-dibromorhodamine 123

Structural Information

Molecular Formula
C21H14Br2N2O3
SMILES
COC(=O)C1=CC=CC=C1C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4Br)N)Br
InChI
InChI=1S/C21H14Br2N2O3/c1-27-21(26)11-5-3-2-4-10(11)16-12-6-8-14(24)17(22)19(12)28-20-13(16)7-9-15(25)18(20)23/h2-9,24H,25H2,1H3
InChIKey
QDBPSMVYZMGGGG-UHFFFAOYSA-N
Compound name
methyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

659
Patents

499.93713 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.94441 185.6
[M+Na]+ 522.92635 182.4
[M+NH4]+ 517.97095 187.1
[M+K]+ 538.90029 187.4
[M-H]- 498.92985 189.3
[M+Na-2H]- 520.91180 186.6
[M]+ 499.93658 185.2
[M]- 499.93768 185.2
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