CID 4123010

80724-20-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

252
References

13601
Patents

444.13818 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.14546 207.9
[M+Na]+ 467.12740 214.7
[M-H]- 443.13090 219.5
[M+NH4]+ 462.17200 218.0
[M+K]+ 483.10134 205.5
[M+H-H2O]+ 427.13544 200.2
[M+HCOO]- 489.13638 225.1
[M+CH3COO]- 503.15203 238.1
[M+Na-2H]- 465.11285 212.7
[M]+ 444.13763 212.6
[M]- 444.13873 212.6
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

patents stripe