CID 44134929

Rhodamine b isothiocyanate

Structural Information

Molecular Formula
C29H30N3O3S
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=CC=C4N=C=S)C(=O)O
InChI
InChI=1S/C29H29N3O3S/c1-5-31(6-2)19-12-14-21-25(16-19)35-26-17-20(32(7-3)8-4)13-15-22(26)27(21)28-23(29(33)34)10-9-11-24(28)30-18-36/h9-17H,5-8H2,1-4H3/p+1
InChIKey
NNFMVQSCDHOWTE-UHFFFAOYSA-O
Compound name
[9-(2-carboxy-6-isothiocyanatophenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

202
References

0
Patents

500.20078 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.20806 226.0
[M+Na]+ 523.19000 230.8
[M-H]- 499.19350 236.6
[M+NH4]+ 518.23460 233.6
[M+K]+ 539.16394 220.9
[M+H-H2O]+ 483.19804 217.4
[M+HCOO]- 545.19898 241.7
[M+CH3COO]- 559.21463 249.6
[M+Na-2H]- 521.17545 228.7
[M]+ 500.20023 231.7
[M]- 500.20133 231.7
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

No patent data available for this compound.