PubChemLite - Einecs 268-757-1 (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	230.6
[M+Na]+	553.17092	239.0
[M-H]-	529.17442	240.3
[M+NH4]+	548.21552	240.1
[M+K]+	569.14486	234.2
[M+H-H2O]+	513.17896	217.0
[M+HCOO]-	575.17990	243.0
[M+CH3COO]-	589.19555	237.7
[M+Na-2H]-	551.15637	233.1
[M]+	530.18115	231.0
[M]-	530.18225	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.18898

230.6

[M+Na]+

553.17092

239.0

[M-H]-

529.17442

240.3

[M+NH4]+

548.21552

240.1

[M+K]+

569.14486

234.2

[M+H-H2O]+

513.17896

217.0

[M+HCOO]-

575.17990

243.0

[M+CH3COO]-

589.19555

237.7

[M+Na-2H]-

551.15637

233.1

[M]+

530.18115

231.0

[M]-

530.18225

231.0

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

Einecs 268-757-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe