PubChemLite - N-[1-[(4-chlorophenyl)methyl]-3-(4-chlorophenyl)sulfonyl-4,5-dimethyl-pyrrol-2-yl]-2,2,2-trifluoro-acetamide (C21H17Cl2F3N2O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(N(C(=C1S(=O)(=O)C2=CC=C(C=C2)Cl)NC(=O)C(F)(F)F)CC3=CC=C(C=C3)Cl)C

InChI

InChI=1S/C21H17Cl2F3N2O3S/c1-12-13(2)28(11-14-3-5-15(22)6-4-14)19(27-20(29)21(24,25)26)18(12)32(30,31)17-9-7-16(23)8-10-17/h3-10H,11H2,1-2H3,(H,27,29)

InChIKey

XRXCKEWDJPKCKV-UHFFFAOYSA-N

Compound name

N-[1-[(4-chlorophenyl)methyl]-3-(4-chlorophenyl)sulfonyl-4,5-dimethylpyrrol-2-yl]-2,2,2-trifluoroacetamide

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]+	505.03618	210.6
[M+Na]+	527.01812	221.6
[M-H]-	503.02162	216.3
[M+NH4]+	522.06272	220.1
[M+K]+	542.99206	213.2
[M+H-H2O]+	487.02616	201.3
[M+HCOO]-	549.02710	213.8
[M+CH3COO]-	563.04275	236.2
[M+Na-2H]-	525.00357	207.6
[M]+	504.02835	215.8
[M]-	504.02945	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.03618

210.6

[M+Na]+

527.01812

221.6

[M-H]-

503.02162

216.3

[M+NH4]+

522.06272

220.1

[M+K]+

542.99206

213.2

[M+H-H2O]+

487.02616

201.3

[M+HCOO]-

549.02710

213.8

[M+CH3COO]-

563.04275

236.2

[M+Na-2H]-

525.00357

207.6

[M]+

504.02835

215.8

[M]-

504.02945

215.8

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

N-[1-[(4-chlorophenyl)methyl]-3-(4-chlorophenyl)sulfonyl-4,5-dimethyl-pyrrol-2-yl]-2,2,2-trifluoro-acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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