CID 198355

Imet 3995

Structural Information

Molecular Formula

C₁₅H₁₉Cl₂N₃O

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(CCCl)CCCl

InChI

InChI=1S/C15H19Cl2N3O/c1-12-14(19(10-8-16)11-9-17)15(21)20(18(12)2)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3

InChIKey

FNYACRPLDZJVHC-UHFFFAOYSA-N

Compound name

4-[bis(2-chloroethyl)amino]-1,5-dimethyl-2-phenylpyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 327.0905 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

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]+	328.097776	175.0
[M+Na]+	350.079718	185.2
[M-H]-	326.083224	179.9
[M+NH4]+	345.124323	190.4
[M+K]+	366.053658	179.1
[M+H-H2O]+	310.087760	166.7
[M+HCOO]-	372.088701	189.0
[M+CH3COO]-	386.104351	212.2
[M+Na-2H]-	348.065166	175.2
[M]+	327.08995142	181.9
[M]-	327.09104858	181.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe