CID 67104201

Schembl1639993

Structural Information

Molecular Formula
C27H17ClFNO3
SMILES
CC1=C(C=CC(=C1)F)NC2=CC3=C(C=C2)C4(C5=C(O3)C=C(C=C5)Cl)C6=CC=CC=C6C(=O)O4
InChI
InChI=1S/C27H17ClFNO3/c1-15-12-17(29)7-11-23(15)30-18-8-10-22-25(14-18)32-24-13-16(28)6-9-21(24)27(22)20-5-3-2-4-19(20)26(31)33-27/h2-14,30H,1H3
InChIKey
IZJOLGVCISBJPN-UHFFFAOYSA-N
Compound name
3'-chloro-6'-(4-fluoro-2-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

457.0881 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.09538 210.5
[M+Na]+ 480.07732 222.9
[M-H]- 456.08082 222.5
[M+NH4]+ 475.12192 224.2
[M+K]+ 496.05126 216.4
[M+H-H2O]+ 440.08536 199.8
[M+HCOO]- 502.08630 222.3
[M+CH3COO]- 516.10195 220.5
[M+Na-2H]- 478.06277 213.7
[M]+ 457.08755 214.8
[M]- 457.08865 214.8
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