PubChemLite - 538337-31-4 (C22H24ClN5O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1Cl)NCC2=NN=C(N2CC=C)SCC(=O)NC3=CC(=CC=C3)OC

InChI

InChI=1S/C22H24ClN5O2S/c1-4-11-28-20(13-24-19-10-6-9-18(23)15(19)2)26-27-22(28)31-14-21(29)25-16-7-5-8-17(12-16)30-3/h4-10,12,24H,1,11,13-14H2,2-3H3,(H,25,29)

InChIKey

WRWDPAQWBCCTQE-UHFFFAOYSA-N

Compound name

2-[[5-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)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]+	458.14118	209.0
[M+Na]+	480.12312	216.9
[M-H]-	456.12662	215.4
[M+NH4]+	475.16772	216.5
[M+K]+	496.09706	208.5
[M+H-H2O]+	440.13116	198.7
[M+HCOO]-	502.13210	221.0
[M+CH3COO]-	516.14775	235.0
[M+Na-2H]-	478.10857	206.6
[M]+	457.13335	216.1
[M]-	457.13445	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.14118

209.0

[M+Na]+

480.12312

216.9

[M-H]-

456.12662

215.4

[M+NH4]+

475.16772

216.5

[M+K]+

496.09706

208.5

[M+H-H2O]+

440.13116

198.7

[M+HCOO]-

502.13210

221.0

[M+CH3COO]-

516.14775

235.0

[M+Na-2H]-

478.10857

206.6

[M]+

457.13335

216.1

[M]-

457.13445

216.1

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

538337-31-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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