PubChemLite - Hsd-016 (C21H21F7N2O3S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1S(=O)(=O)C2=CC=CC(=C2)[C@](C)(C(F)(F)F)O)C3=C(C=C(C=C3)F)C(F)(F)F

InChI

InChI=1S/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3/t13-,19-/m1/s1

InChIKey

ZWASRJHIEFYJGL-BFUOFWGJSA-N

Compound name

(2R)-1,1,1-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol

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]+	515.12338	214.3
[M+Na]+	537.10532	221.8
[M-H]-	513.10882	210.8
[M+NH4]+	532.14992	217.5
[M+K]+	553.07926	214.5
[M+H-H2O]+	497.11336	199.7
[M+HCOO]-	559.11430	211.5
[M+CH3COO]-	573.12995	236.3
[M+Na-2H]-	535.09077	213.0
[M]+	514.11555	204.8
[M]-	514.11665	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.12338

214.3

[M+Na]+

537.10532

221.8

[M-H]-

513.10882

210.8

[M+NH4]+

532.14992

217.5

[M+K]+

553.07926

214.5

[M+H-H2O]+

497.11336

199.7

[M+HCOO]-

559.11430

211.5

[M+CH3COO]-

573.12995

236.3

[M+Na-2H]-

535.09077

213.0

[M]+

514.11555

204.8

[M]-

514.11665

204.8

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

Hsd-016

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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