PubChemLite - 68134-61-2 (C31H25F3N2O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=CC(=C5)NC6=CC=CC(=C6)C(F)(F)F

InChI

InChI=1S/C31H25F3N2O3/c1-3-36(4-2)22-13-14-25-28(18-22)38-27-15-12-21(35-20-9-7-8-19(16-20)31(32,33)34)17-26(27)30(25)24-11-6-5-10-23(24)29(37)39-30/h5-18,35H,3-4H2,1-2H3

InChIKey

MIQPMCGYNFUTPE-UHFFFAOYSA-N

Compound name

6'-(diethylamino)-2'-[3-(trifluoromethyl)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	531.18898	225.8
[M+Na]+	553.17092	237.5
[M+NH4]+	548.21552	232.8
[M+K]+	569.14486	229.1
[M-H]-	529.17442	231.2
[M+Na-2H]-	551.15637	230.2
[M]+	530.18115	229.2
[M]-	530.18225	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.18898

225.8

[M+Na]+

553.17092

237.5

[M+NH4]+

548.21552

232.8

[M+K]+

569.14486

229.1

[M-H]-

529.17442

231.2

[M+Na-2H]-

551.15637

230.2

[M]+

530.18115

229.2

[M]-

530.18225

229.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

68134-61-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe