2-[4-hydroxy-3-[(2-hydroxyphenyl)methyl]-3,4-dihydro-2h-chromen-7-yl]-4-(trifluoromethyl)benzoic acid (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)CC4=CC=CC=C4O

InChI

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

InChIKey

HGEAEPSXNYOGMF-UHFFFAOYSA-N

Compound name

2-[4-hydroxy-3-[(2-hydroxyphenyl)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	204.1
[M+Na]+	467.107688	211.0
[M-H]-	443.111194	207.7
[M+NH4]+	462.152293	210.5
[M+K]+	483.081628	205.9
[M+H-H2O]+	427.115730	192.4
[M+HCOO]-	489.116671	212.7
[M+CH3COO]-	503.132321	225.8
[M+Na-2H]-	465.093136	203.7
[M]+	444.11792142	199.6
[M]-	444.11901858	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.125746

204.1

[M+Na]+

467.107688

211.0

[M-H]-

443.111194

207.7

[M+NH4]+

462.152293

210.5

[M+K]+

483.081628

205.9

[M+H-H2O]+

427.115730

192.4

[M+HCOO]-

489.116671

212.7

[M+CH3COO]-

503.132321

225.8

[M+Na-2H]-

465.093136

203.7

[M]+

444.11792142

199.6

[M]-

444.11901858

199.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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