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

0
Patents

327.0905 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09778 175.0
[M+Na]+ 350.07972 185.2
[M-H]- 326.08322 179.9
[M+NH4]+ 345.12432 190.4
[M+K]+ 366.05366 179.1
[M+H-H2O]+ 310.08776 166.7
[M+HCOO]- 372.08870 189.0
[M+CH3COO]- 386.10435 212.2
[M+Na-2H]- 348.06517 175.2
[M]+ 327.08995 181.9
[M]- 327.09105 181.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe