CID 65135

Tetramethylrhodamine thiocyanate

Structural Information

Molecular Formula
C25H22N3O3S
SMILES
CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)SC#N)C(=O)O
InChI
InChI=1S/C25H21N3O3S/c1-27(2)15-5-8-19-22(11-15)31-23-12-16(28(3)4)6-9-20(23)24(19)18-10-7-17(32-14-26)13-21(18)25(29)30/h5-13H,1-4H3/p+1
InChIKey
QGFYOPKJXZSLRU-UHFFFAOYSA-O
Compound name
[9-(2-carboxy-4-thiocyanatophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

766
References

21019
Patents

444.13818 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.14546 221.0
[M+Na]+ 467.12740 230.5
[M-H]- 443.13090 229.0
[M+NH4]+ 462.17200 229.5
[M+K]+ 483.10134 219.1
[M+H-H2O]+ 427.13544 207.6
[M+HCOO]- 489.13638 231.9
[M+CH3COO]- 503.15203 240.7
[M+Na-2H]- 465.11285 222.6
[M]+ 444.13763 219.9
[M]- 444.13873 219.9
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