PubChemLite - 103661-09-2 (C23H24Cl2N4O3S)

Structural Information

Molecular Formula

SMILES

C1CSCCN1C2=CC=C(C=C2)OC[C@@H]3CO[C@@](O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C23H24Cl2N4O3S/c24-17-1-6-21(22(25)11-17)23(14-29-16-26-15-27-29)31-13-20(32-23)12-30-19-4-2-18(3-5-19)28-7-9-33-10-8-28/h1-6,11,15-16,20H,7-10,12-14H2/t20-,23-/m1/s1

InChIKey

LQDZASVUEJJSBQ-NFBKMPQASA-N

Compound name

4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]thiomorpholine

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]+	507.10188	212.8
[M+Na]+	529.08382	220.1
[M-H]-	505.08732	223.5
[M+NH4]+	524.12842	218.1
[M+K]+	545.05776	216.1
[M+H-H2O]+	489.09186	201.7
[M+HCOO]-	551.09280	212.2
[M+CH3COO]-	565.10845	219.6
[M+Na-2H]-	527.06927	207.0
[M]+	506.09405	216.4
[M]-	506.09515	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.10188

212.8

[M+Na]+

529.08382

220.1

[M-H]-

505.08732

223.5

[M+NH4]+

524.12842

218.1

[M+K]+

545.05776

216.1

[M+H-H2O]+

489.09186

201.7

[M+HCOO]-

551.09280

212.2

[M+CH3COO]-

565.10845

219.6

[M+Na-2H]-

527.06927

207.0

[M]+

506.09405

216.4

[M]-

506.09515

216.4

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

103661-09-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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