324769-67-7 (C19H24Cl3N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)CC(C)C

InChI

InChI=1S/C19H24Cl3N5O2S/c1-11(2)10-14(28)23-17(19(20,21)22)25-18(30)24-15-12(3)26(4)27(16(15)29)13-8-6-5-7-9-13/h5-9,11,17H,10H2,1-4H3,(H,23,28)(H2,24,25,30)

InChIKey

NEDBYDCHUXLCFH-UHFFFAOYSA-N

Compound name

3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide

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]+	492.078896	212.2
[M+Na]+	514.060838	217.9
[M-H]-	490.064344	215.8
[M+NH4]+	509.105443	220.5
[M+K]+	530.034778	211.5
[M+H-H2O]+	474.068880	206.1
[M+HCOO]-	536.069821	211.8
[M+CH3COO]-	550.085471	239.4
[M+Na-2H]-	512.046286	207.1
[M]+	491.07107142	217.5
[M]-	491.07216858	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.078896

212.2

[M+Na]+

514.060838

217.9

[M-H]-

490.064344

215.8

[M+NH4]+

509.105443

220.5

[M+K]+

530.034778

211.5

[M+H-H2O]+

474.068880

206.1

[M+HCOO]-

536.069821

211.8

[M+CH3COO]-

550.085471

239.4

[M+Na-2H]-

512.046286

207.1

[M]+

491.07107142

217.5

[M]-

491.07216858

217.5

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

324769-67-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe