PubChemLite - Sr1555 (C22H22F6N2O2)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCN(CC1)CC2=CC=C(C=C2)C3=CC=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O

InChI

InChI=1S/C22H22F6N2O2/c1-15(31)30-12-10-29(11-13-30)14-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20(32,21(23,24)25)22(26,27)28/h2-9,32H,10-14H2,1H3

InChIKey

LTFVNEZXOPUABB-UHFFFAOYSA-N

Compound name

1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone

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]+	461.16582	202.2
[M+Na]+	483.14776	206.2
[M+NH4]+	478.19236	202.4
[M+K]+	499.12170	202.6
[M-H]-	459.15126	196.4
[M+Na-2H]-	481.13321	203.0
[M]+	460.15799	200.7
[M]-	460.15909	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.16582

202.2

[M+Na]+

483.14776

206.2

[M+NH4]+

478.19236

202.4

[M+K]+

499.12170

202.6

[M-H]-

459.15126

196.4

[M+Na-2H]-

481.13321

203.0

[M]+

460.15799

200.7

[M]-

460.15909

200.7

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

Sr1555

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe