PubChemLite - Einecs 251-340-3 (C29H38Cl2N4O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC1=CC=C(C=C1)NC(=O)NC2=NN(C(=O)C2)C3=C(C=C(C=C3Cl)Cl)OC

InChI

InChI=1S/C29H38Cl2N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-21-14-16-23(17-15-21)32-29(37)33-26-20-27(36)35(34-26)28-24(31)18-22(30)19-25(28)38-2/h14-19H,3-13,20H2,1-2H3,(H2,32,33,34,37)

InChIKey

QKNRRHFGTUTFFW-UHFFFAOYSA-N

Compound name

1-[1-(2,4-dichloro-6-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]-3-(4-dodecylphenyl)urea

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]+	561.23938	240.6
[M+Na]+	583.22132	245.2
[M-H]-	559.22482	246.0
[M+NH4]+	578.26592	245.3
[M+K]+	599.19526	236.5
[M+H-H2O]+	543.22936	229.3
[M+HCOO]-	605.23030	250.0
[M+CH3COO]-	619.24595	255.0
[M+Na-2H]-	581.20677	234.3
[M]+	560.23155	248.9
[M]-	560.23265	248.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.23938

240.6

[M+Na]+

583.22132

245.2

[M-H]-

559.22482

246.0

[M+NH4]+

578.26592

245.3

[M+K]+

599.19526

236.5

[M+H-H2O]+

543.22936

229.3

[M+HCOO]-

605.23030

250.0

[M+CH3COO]-

619.24595

255.0

[M+Na-2H]-

581.20677

234.3

[M]+

560.23155

248.9

[M]-

560.23265

248.9

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

Einecs 251-340-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe