PubChemLite - 2-methyl-2-(ethylindan-5-yl)acetic acid (m-trifluoromethylphenyl)piperazinoethyl ester hcl (C27H33F3N2O2)

Structural Information

Molecular Formula

SMILES

CCC1CC2=C(C1)C=C(C=C2)C(C)C(=O)OCCN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F

InChI

InChI=1S/C27H33F3N2O2/c1-3-20-15-22-8-7-21(17-23(22)16-20)19(2)26(33)34-14-13-31-9-11-32(12-10-31)25-6-4-5-24(18-25)27(28,29)30/h4-8,17-20H,3,9-16H2,1-2H3

InChIKey

NJEAPIUNENSMDT-UHFFFAOYSA-N

Compound name

2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-(2-ethyl-2,3-dihydro-1H-inden-5-yl)propanoate

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]+	475.25670	219.1
[M+Na]+	497.23864	222.0
[M-H]-	473.24214	221.3
[M+NH4]+	492.28324	226.2
[M+K]+	513.21258	215.2
[M+H-H2O]+	457.24668	205.6
[M+HCOO]-	519.24762	225.9
[M+CH3COO]-	533.26327	237.2
[M+Na-2H]-	495.22409	212.6
[M]+	474.24887	213.2
[M]-	474.24997	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.25670

219.1

[M+Na]+

497.23864

222.0

[M-H]-

473.24214

221.3

[M+NH4]+

492.28324

226.2

[M+K]+

513.21258

215.2

[M+H-H2O]+

457.24668

205.6

[M+HCOO]-

519.24762

225.9

[M+CH3COO]-

533.26327

237.2

[M+Na-2H]-

495.22409

212.6

[M]+

474.24887

213.2

[M]-

474.24997

213.2

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

2-methyl-2-(ethylindan-5-yl)acetic acid (m-trifluoromethylphenyl)piperazinoethyl ester hcl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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