CID 88679

20746-54-7

Structural Information

Molecular Formula
C25H21N3O3S
SMILES
CN(C)C1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)N=C=S)C(=O)O3)C5=C(O2)C=C(C=C5)N(C)C
InChI
InChI=1S/C25H21N3O3S/c1-27(2)16-6-9-20-22(12-16)30-23-13-17(28(3)4)7-10-21(23)25(20)19-8-5-15(26-14-32)11-18(19)24(29)31-25/h5-13H,1-4H3
InChIKey
GKMSREGJMYNJMR-UHFFFAOYSA-N
Compound name
3',6'-bis(dimethylamino)-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

443.13037 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.13765 204.8
[M+Na]+ 466.11959 218.4
[M+NH4]+ 461.16419 215.0
[M+K]+ 482.09353 208.4
[M-H]- 442.12309 214.4
[M+Na-2H]- 464.10504 210.9
[M]+ 443.12982 210.3
[M]- 443.13092 210.3
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