PubChemLite - 618880-65-2 (C23H17BrClFN4O2S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC(=O)NC4=C(C=C(C=C4)Br)F

InChI

InChI=1S/C23H17BrClFN4O2S/c1-32-18-9-2-14(3-10-18)22-28-29-23(30(22)17-7-5-16(25)6-8-17)33-13-21(31)27-20-11-4-15(24)12-19(20)26/h2-12H,13H2,1H3,(H,27,31)

InChIKey

BVOKYFKXVHYSBU-UHFFFAOYSA-N

Compound name

N-(4-bromo-2-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

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]+	547.00008	206.8
[M+Na]+	568.98202	219.8
[M-H]-	544.98552	217.8
[M+NH4]+	564.02662	215.4
[M+K]+	584.95596	204.3
[M+H-H2O]+	528.99006	202.9
[M+HCOO]-	590.99100	216.1
[M+CH3COO]-	605.00665	217.3
[M+Na-2H]-	566.96747	206.5
[M]+	545.99225	231.0
[M]-	545.99335	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.00008

206.8

[M+Na]+

568.98202

219.8

[M-H]-

544.98552

217.8

[M+NH4]+

564.02662

215.4

[M+K]+

584.95596

204.3

[M+H-H2O]+

528.99006

202.9

[M+HCOO]-

590.99100

216.1

[M+CH3COO]-

605.00665

217.3

[M+Na-2H]-

566.96747

206.5

[M]+

545.99225

231.0

[M]-

545.99335

231.0

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

618880-65-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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