PubChemLite - 107680-30-8 (C24H20Cl2FN3O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C[C@](C2=CC=C(C=C2)F)([C@](CN3C=NC=N3)(C4=CC=C(C=C4)Cl)O)O)Cl

InChI

InChI=1S/C24H20Cl2FN3O2/c25-20-7-1-17(2-8-20)13-23(31,18-5-11-22(27)12-6-18)24(32,14-30-16-28-15-29-30)19-3-9-21(26)10-4-19/h1-12,15-16,31-32H,13-14H2/t23-,24-/m0/s1

InChIKey

ZGNSDERFLLYPCZ-ZEQRLZLVSA-N

Compound name

(2S,3R)-1,3-bis(4-chlorophenyl)-2-(4-fluorophenyl)-4-(1,2,4-triazol-1-yl)butane-2,3-diol

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]+	472.09895	208.5
[M+Na]+	494.08089	216.1
[M-H]-	470.08439	212.9
[M+NH4]+	489.12549	213.5
[M+K]+	510.05483	206.7
[M+H-H2O]+	454.08893	196.3
[M+HCOO]-	516.08987	211.7
[M+CH3COO]-	530.10552	214.9
[M+Na-2H]-	492.06634	210.3
[M]+	471.09112	209.8
[M]-	471.09222	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.09895

208.5

[M+Na]+

494.08089

216.1

[M-H]-

470.08439

212.9

[M+NH4]+

489.12549

213.5

[M+K]+

510.05483

206.7

[M+H-H2O]+

454.08893

196.3

[M+HCOO]-

516.08987

211.7

[M+CH3COO]-

530.10552

214.9

[M+Na-2H]-

492.06634

210.3

[M]+

471.09112

209.8

[M]-

471.09222

209.8

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

107680-30-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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