PubChemLite - 73846-69-2 (C26H27F4NOS)

Structural Information

Molecular Formula

SMILES

C1CC(CCC1CN2CCC(=C3C4=C(C=C(C=C4)F)SC5=C3C=C(C=C5)C(F)(F)F)CC2)O

InChI

InChI=1S/C26H27F4NOS/c27-19-4-7-21-24(14-19)33-23-8-3-18(26(28,29)30)13-22(23)25(21)17-9-11-31(12-10-17)15-16-1-5-20(32)6-2-16/h3-4,7-8,13-14,16,20,32H,1-2,5-6,9-12,15H2

InChIKey

YLOAWENHAHWVJT-UHFFFAOYSA-N

Compound name

4-[[4-[6-fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]piperidin-1-yl]methyl]cyclohexan-1-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]+	478.18224	212.6
[M+Na]+	500.16418	216.8
[M-H]-	476.16768	213.3
[M+NH4]+	495.20878	220.2
[M+K]+	516.13812	207.1
[M+H-H2O]+	460.17222	199.0
[M+HCOO]-	522.17316	210.4
[M+CH3COO]-	536.18881	216.2
[M+Na-2H]-	498.14963	207.9
[M]+	477.17441	200.3
[M]-	477.17551	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.18224

212.6

[M+Na]+

500.16418

216.8

[M-H]-

476.16768

213.3

[M+NH4]+

495.20878

220.2

[M+K]+

516.13812

207.1

[M+H-H2O]+

460.17222

199.0

[M+HCOO]-

522.17316

210.4

[M+CH3COO]-

536.18881

216.2

[M+Na-2H]-

498.14963

207.9

[M]+

477.17441

200.3

[M]-

477.17551

200.3

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

73846-69-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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