PubChemLite - 134071-44-6 (C21H20Cl2N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]2CO[C@](O2)(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C21H20Cl2N2O5S/c1-15-2-5-18(6-3-15)31(26,27)29-12-17-11-28-21(30-17,13-25-9-8-24-14-25)19-7-4-16(22)10-20(19)23/h2-10,14,17H,11-13H2,1H3/t17-,21+/m1/s1

InChIKey

WAXNIYHZFWRPGS-UTKZUKDTSA-N

Compound name

[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

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]+	483.05428	208.8
[M+Na]+	505.03622	218.9
[M-H]-	481.03972	221.1
[M+NH4]+	500.08082	218.6
[M+K]+	521.01016	215.7
[M+H-H2O]+	465.04426	202.0
[M+HCOO]-	527.04520	213.5
[M+CH3COO]-	541.06085	218.5
[M+Na-2H]-	503.02167	207.7
[M]+	482.04645	218.7
[M]-	482.04755	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.05428

208.8

[M+Na]+

505.03622

218.9

[M-H]-

481.03972

221.1

[M+NH4]+

500.08082

218.6

[M+K]+

521.01016

215.7

[M+H-H2O]+

465.04426

202.0

[M+HCOO]-

527.04520

213.5

[M+CH3COO]-

541.06085

218.5

[M+Na-2H]-

503.02167

207.7

[M]+

482.04645

218.7

[M]-

482.04755

218.7

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

134071-44-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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