PubChemLite - 107680-31-9 (C24H20Cl3N3O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)[C@@](CC2=CC=C(C=C2)Cl)([C@](CN3C=NC=N3)(C4=C(C=C(C=C4)Cl)Cl)O)O

InChI

InChI=1S/C24H20Cl3N3O2/c25-19-8-6-17(7-9-19)13-23(31,18-4-2-1-3-5-18)24(32,14-30-16-28-15-29-30)21-11-10-20(26)12-22(21)27/h1-12,15-16,31-32H,13-14H2/t23-,24-/m0/s1

InChIKey

LJMUGOJBMYQCLJ-ZEQRLZLVSA-N

Compound name

(2S,3R)-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-2-phenyl-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]+	488.06938	211.0
[M+Na]+	510.05132	218.3
[M-H]-	486.05482	215.3
[M+NH4]+	505.09592	215.6
[M+K]+	526.02526	209.3
[M+H-H2O]+	470.05936	199.5
[M+HCOO]-	532.06030	209.8
[M+CH3COO]-	546.07595	216.7
[M+Na-2H]-	508.03677	212.1
[M]+	487.06155	213.5
[M]-	487.06265	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.06938

211.0

[M+Na]+

510.05132

218.3

[M-H]-

486.05482

215.3

[M+NH4]+

505.09592

215.6

[M+K]+

526.02526

209.3

[M+H-H2O]+

470.05936

199.5

[M+HCOO]-

532.06030

209.8

[M+CH3COO]-

546.07595

216.7

[M+Na-2H]-

508.03677

212.1

[M]+

487.06155

213.5

[M]-

487.06265

213.5

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

107680-31-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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