PubChemLite - 124474-48-2 (C22H18ClF3N3OS2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C[N+](=C1CSSC2=CC=CC=C2Cl)C3=NC4=C(N3)C=C(C=C4)C(F)(F)F)OC

InChI

InChI=1S/C22H18ClF3N3OS2/c1-13-18(12-31-32-20-6-4-3-5-15(20)23)29(10-9-19(13)30-2)21-27-16-8-7-14(22(24,25)26)11-17(16)28-21/h3-11H,12H2,1-2H3,(H,27,28)/q+1

InChIKey

XJWFGKWGOFLCLL-UHFFFAOYSA-N

Compound name

2-[2-[[(2-chlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole

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]+	497.06048	206.3
[M+Na]+	519.04242	218.6
[M-H]-	495.04592	209.1
[M+NH4]+	514.08702	213.9
[M+K]+	535.01636	202.5
[M+H-H2O]+	479.05046	198.5
[M+HCOO]-	541.05140	206.7
[M+CH3COO]-	555.06705	225.2
[M+Na-2H]-	517.02787	207.1
[M]+	496.05265	210.3
[M]-	496.05375	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.06048

206.3

[M+Na]+

519.04242

218.6

[M-H]-

495.04592

209.1

[M+NH4]+

514.08702

213.9

[M+K]+

535.01636

202.5

[M+H-H2O]+

479.05046

198.5

[M+HCOO]-

541.05140

206.7

[M+CH3COO]-

555.06705

225.2

[M+Na-2H]-

517.02787

207.1

[M]+

496.05265

210.3

[M]-

496.05375

210.3

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

124474-48-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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