CID 117302

Spiro[isobenzofuran-1(3h),9'-[9h]xanthen]-3-one, 3'-chloro-6'-(cyclohexylamino)-

Structural Information

Molecular Formula
C26H22ClNO3
SMILES
C1CCC(CC1)NC2=CC3=C(C=C2)C4(C5=C(O3)C=C(C=C5)Cl)C6=CC=CC=C6C(=O)O4
InChI
InChI=1S/C26H22ClNO3/c27-16-10-12-21-23(14-16)30-24-15-18(28-17-6-2-1-3-7-17)11-13-22(24)26(21)20-9-5-4-8-19(20)25(29)31-26/h4-5,8-15,17,28H,1-3,6-7H2
InChIKey
RDQSNMHMCMDRHU-UHFFFAOYSA-N
Compound name
3'-chloro-6'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

69
Patents

431.1288 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.13608 201.7
[M+Na]+ 454.11802 209.8
[M-H]- 430.12152 213.2
[M+NH4]+ 449.16262 215.7
[M+K]+ 470.09196 203.9
[M+H-H2O]+ 414.12606 191.9
[M+HCOO]- 476.12700 210.8
[M+CH3COO]- 490.14265 210.7
[M+Na-2H]- 452.10347 204.7
[M]+ 431.12825 201.4
[M]- 431.12935 201.4
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