N-(2,6-dichlorophenyl)-2-({4-phenyl-5-[(4-propylphenoxy)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)acetamide (C26H24Cl2N4O2S)

Structural Information

Molecular Formula

SMILES

CCCC1=CC=C(C=C1)OCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=C(C=CC=C4Cl)Cl

InChI

InChI=1S/C26H24Cl2N4O2S/c1-2-7-18-12-14-20(15-13-18)34-16-23-30-31-26(32(23)19-8-4-3-5-9-19)35-17-24(33)29-25-21(27)10-6-11-22(25)28/h3-6,8-15H,2,7,16-17H2,1H3,(H,29,33)

InChIKey

ITYRYXWZPIEUHR-UHFFFAOYSA-N

Compound name

N-(2,6-dichlorophenyl)-2-[[4-phenyl-5-[(4-propylphenoxy)methyl]-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]+	527.107006	221.8
[M+Na]+	549.088948	230.1
[M-H]-	525.092454	230.2
[M+NH4]+	544.133553	227.0
[M+K]+	565.062888	220.9
[M+H-H2O]+	509.096990	210.6
[M+HCOO]-	571.097931	227.6
[M+CH3COO]-	585.113581	228.7
[M+Na-2H]-	547.074396	218.5
[M]+	526.09918142	230.3
[M]-	526.10027858	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.107006

221.8

[M+Na]+

549.088948

230.1

[M-H]-

525.092454

230.2

[M+NH4]+

544.133553

227.0

[M+K]+

565.062888

220.9

[M+H-H2O]+

509.096990

210.6

[M+HCOO]-

571.097931

227.6

[M+CH3COO]-

585.113581

228.7

[M+Na-2H]-

547.074396

218.5

[M]+

526.09918142

230.3

[M]-

526.10027858

230.3

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

N-(2,6-dichlorophenyl)-2-({4-phenyl-5-[(4-propylphenoxy)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe