CID 3096945

302821-17-6

Structural Information

Molecular Formula
C21H21Cl3N4O3
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(C(Cl)(Cl)Cl)NC(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C21H21Cl3N4O3/c1-13-17(19(30)28(27(13)2)15-7-5-4-6-8-15)25-20(21(22,23)24)26-18(29)14-9-11-16(31-3)12-10-14/h4-12,20,25H,1-3H3,(H,26,29)
InChIKey
SUUFRVQWZSYOFV-UHFFFAOYSA-N
Compound name
4-methoxy-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

482.06793 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.07521 210.2
[M+Na]+ 505.05715 218.3
[M-H]- 481.06065 216.4
[M+NH4]+ 500.10175 218.2
[M+K]+ 521.03109 211.8
[M+H-H2O]+ 465.06519 201.4
[M+HCOO]- 527.06613 215.8
[M+CH3COO]- 541.08178 236.6
[M+Na-2H]- 503.04260 208.6
[M]+ 482.06738 216.4
[M]- 482.06848 216.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.