Ns00117349 (C24H19F3O5)

Structural Information

Molecular Formula

SMILES

C1C(C(C2=C(O1)C=C(C=C2)C3=C(C=CC(=C3)C(F)(F)F)C(=O)O)O)C(C4=CC=CC=C4)O

InChI

InChI=1S/C24H19F3O5/c25-24(26,27)15-7-9-16(23(30)31)18(11-15)14-6-8-17-20(10-14)32-12-19(22(17)29)21(28)13-4-2-1-3-5-13/h1-11,19,21-22,28-29H,12H2,(H,30,31)

InChIKey

FMBOBJXSKPSTNI-UHFFFAOYSA-N

Compound name

2-[4-hydroxy-3-[hydroxy(phenyl)methyl]-3,4-dihydro-2H-chromen-7-yl]-4-(trifluoromethyl)benzoic acid

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]+	445.125746	202.7
[M+Na]+	467.107688	208.3
[M-H]-	443.111194	205.8
[M+NH4]+	462.152293	208.6
[M+K]+	483.081628	203.8
[M+H-H2O]+	427.115730	191.1
[M+HCOO]-	489.116671	210.3
[M+CH3COO]-	503.132321	225.4
[M+Na-2H]-	465.093136	201.9
[M]+	444.11792142	197.1
[M]-	444.11901858	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.125746

202.7

[M+Na]+

467.107688

208.3

[M-H]-

443.111194

205.8

[M+NH4]+

462.152293

208.6

[M+K]+

483.081628

203.8

[M+H-H2O]+

427.115730

191.1

[M+HCOO]-

489.116671

210.3

[M+CH3COO]-

503.132321

225.4

[M+Na-2H]-

465.093136

201.9

[M]+

444.11792142

197.1

[M]-

444.11901858

197.1

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

Ns00117349

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe