CID 105032

Dihydrorhodamine 123

Structural Information

Molecular Formula
C21H18N2O3
SMILES
COC(=O)C1=CC=CC=C1C2C3=C(C=C(C=C3)N)OC4=C2C=CC(=C4)N
InChI
InChI=1S/C21H18N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,20H,22-23H2,1H3
InChIKey
FNEZBBILNYNQGC-UHFFFAOYSA-N
Compound name
methyl 2-(3,6-diamino-9H-xanthen-9-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

230
References

2993
Patents

346.13174 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.139016 182.5
[M+Na]+ 369.120958 190.4
[M-H]- 345.124464 191.0
[M+NH4]+ 364.165563 195.3
[M+K]+ 385.094898 186.5
[M+H-H2O]+ 329.129000 173.2
[M+HCOO]- 391.129941 201.8
[M+CH3COO]- 405.145591 192.9
[M+Na-2H]- 367.106406 186.8
[M]+ 346.13119142 182.2
[M]- 346.13228858 182.2
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