CID 88679

Spiro[isobenzofuran-1(3h),9'-[9h]xanthen]-3-one, 3',6'-bis(dimethylamino)-5-isothiocyanato-

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 205.2
[M+Na]+ 466.11959 214.6
[M-H]- 442.12309 218.4
[M+NH4]+ 461.16419 220.6
[M+K]+ 482.09353 212.7
[M+H-H2O]+ 426.12763 196.7
[M+HCOO]- 488.12857 222.1
[M+CH3COO]- 502.14422 216.0
[M+Na-2H]- 464.10504 209.8
[M]+ 443.12982 213.3
[M]- 443.13092 213.3
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