PubChemLite - Chembl1185693 (C25H25ClF3N2S)

Structural Information

Molecular Formula

SMILES

C[N+](C)(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F)CC4=CC(=CC=C4)Cl

InChI

InChI=1S/C25H25ClF3N2S/c1-31(2,17-18-7-5-8-20(26)15-18)14-6-13-30-21-9-3-4-10-23(21)32-24-12-11-19(16-22(24)30)25(27,28)29/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3/q+1

InChIKey

WBVZEYNUVZZXEK-UHFFFAOYSA-N

Compound name

(3-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium

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]+	478.14518	210.3
[M+Na]+	500.12712	217.9
[M-H]-	476.13062	213.6
[M+NH4]+	495.17172	220.5
[M+K]+	516.10106	203.5
[M+H-H2O]+	460.13516	200.8
[M+HCOO]-	522.13610	213.6
[M+CH3COO]-	536.15175	233.2
[M+Na-2H]-	498.11257	215.4
[M]+	477.13735	210.9
[M]-	477.13845	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.14518

210.3

[M+Na]+

500.12712

217.9

[M-H]-

476.13062

213.6

[M+NH4]+

495.17172

220.5

[M+K]+

516.10106

203.5

[M+H-H2O]+

460.13516

200.8

[M+HCOO]-

522.13610

213.6

[M+CH3COO]-

536.15175

233.2

[M+Na-2H]-

498.11257

215.4

[M]+

477.13735

210.9

[M]-

477.13845

210.9

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

Chembl1185693

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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