CID 4278780

Sulforhodamine b 2-acid fluoride

Structural Information

Molecular Formula
C27H30FN2O6S2
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)F
InChI
InChI=1S/C27H29FN2O6S2/c1-5-29(6-2)18-9-12-21-24(15-18)36-25-16-19(30(7-3)8-4)10-13-22(25)27(21)23-14-11-20(38(33,34)35)17-26(23)37(28,31)32/h9-17H,5-8H2,1-4H3/p+1
InChIKey
OVVHIVNJSALABS-UHFFFAOYSA-O
Compound name
[6-(diethylamino)-9-(2-fluorosulfonyl-4-sulfophenyl)xanthen-3-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

561.15295 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.16023 228.6
[M+Na]+ 584.14217 233.6
[M-H]- 560.14567 235.9
[M+NH4]+ 579.18677 233.1
[M+K]+ 600.11611 224.5
[M+H-H2O]+ 544.15021 220.7
[M+HCOO]- 606.15115 235.0
[M+CH3COO]- 620.16680 249.0
[M+Na-2H]- 582.12762 236.5
[M]+ 561.15240 235.1
[M]- 561.15350 235.1
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

No patent data available for this compound.