PubChemLite - 538337-59-6 (C26H25BrN4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C)NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)COC4=CC=C(C=C4)Br

InChI

InChI=1S/C26H25BrN4O2S/c1-18-8-9-19(2)23(14-18)28-25(32)17-34-26-30-29-24(16-33-22-12-10-21(27)11-13-22)31(26)15-20-6-4-3-5-7-20/h3-14H,15-17H2,1-2H3,(H,28,32)

InChIKey

KUNJDCHQEGSHAO-UHFFFAOYSA-N

Compound name

2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)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]+	537.09541	211.1
[M+Na]+	559.07735	221.1
[M-H]-	535.08085	222.6
[M+NH4]+	554.12195	218.9
[M+K]+	575.05129	206.7
[M+H-H2O]+	519.08539	207.1
[M+HCOO]-	581.08633	224.8
[M+CH3COO]-	595.10198	220.9
[M+Na-2H]-	557.06280	210.9
[M]+	536.08758	234.4
[M]-	536.08868	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.09541

211.1

[M+Na]+

559.07735

221.1

[M-H]-

535.08085

222.6

[M+NH4]+

554.12195

218.9

[M+K]+

575.05129

206.7

[M+H-H2O]+

519.08539

207.1

[M+HCOO]-

581.08633

224.8

[M+CH3COO]-

595.10198

220.9

[M+Na-2H]-

557.06280

210.9

[M]+

536.08758

234.4

[M]-

536.08868

234.4

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

538337-59-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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