538337-70-1 (C26H24Cl2N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3C)COC4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C26H24Cl2N4O2S/c1-16-8-9-17(2)21(12-16)29-25(33)15-35-26-31-30-24(32(26)22-7-5-4-6-18(22)3)14-34-23-11-10-19(27)13-20(23)28/h4-13H,14-15H2,1-3H3,(H,29,33)

InChIKey

XPFUFPRNJLMYMH-UHFFFAOYSA-N

Compound name

2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(2-methylphenyl)-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]+	527.107006	223.8
[M+Na]+	549.088948	233.6
[M-H]-	525.092454	232.9
[M+NH4]+	544.133553	229.4
[M+K]+	565.062888	224.5
[M+H-H2O]+	509.096990	213.0
[M+HCOO]-	571.097931	229.4
[M+CH3COO]-	585.113581	231.2
[M+Na-2H]-	547.074396	218.9
[M]+	526.09918142	233.1
[M]-	526.10027858	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.107006

223.8

[M+Na]+

549.088948

233.6

[M-H]-

525.092454

232.9

[M+NH4]+

544.133553

229.4

[M+K]+

565.062888

224.5

[M+H-H2O]+

509.096990

213.0

[M+HCOO]-

571.097931

229.4

[M+CH3COO]-

585.113581

231.2

[M+Na-2H]-

547.074396

218.9

[M]+

526.09918142

233.1

[M]-

526.10027858

233.1

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

538337-70-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe