PubChemLite - Evp-0015962 (C22H19ClF6O3)

Structural Information

Molecular Formula

SMILES

C1CC(C1)C[C@H](C2=CC(=C(C(=C2)Cl)OCC(F)(F)F)C3=CC=C(C=C3)C(F)(F)F)C(=O)O

InChI

InChI=1S/C22H19ClF6O3/c23-18-10-14(17(20(30)31)8-12-2-1-3-12)9-16(19(18)32-11-21(24,25)26)13-4-6-15(7-5-13)22(27,28)29/h4-7,9-10,12,17H,1-3,8,11H2,(H,30,31)/t17-/m1/s1

InChIKey

ZSERTYLZGRJLOO-QGZVFWFLSA-N

Compound name

(2R)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclobutylpropanoic 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]+	481.09996	205.3
[M+Na]+	503.08190	211.7
[M-H]-	479.08540	205.3
[M+NH4]+	498.12650	207.0
[M+K]+	519.05584	207.4
[M+H-H2O]+	463.08994	187.8
[M+HCOO]-	525.09088	208.7
[M+CH3COO]-	539.10653	234.2
[M+Na-2H]-	501.06735	201.0
[M]+	480.09213	209.2
[M]-	480.09323	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.09996

205.3

[M+Na]+

503.08190

211.7

[M-H]-

479.08540

205.3

[M+NH4]+

498.12650

207.0

[M+K]+

519.05584

207.4

[M+H-H2O]+

463.08994

187.8

[M+HCOO]-

525.09088

208.7

[M+CH3COO]-

539.10653

234.2

[M+Na-2H]-

501.06735

201.0

[M]+

480.09213

209.2

[M]-

480.09323

209.2

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

Evp-0015962

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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