CID 4674686

3-methyl-n-(2,2,2-trichloro-1-{3-nitroanilino}ethyl)butanamide

Structural Information

Molecular Formula
C13H16Cl3N3O3
SMILES
CC(C)CC(=O)NC(C(Cl)(Cl)Cl)NC1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C13H16Cl3N3O3/c1-8(2)6-11(20)18-12(13(14,15)16)17-9-4-3-5-10(7-9)19(21)22/h3-5,7-8,12,17H,6H2,1-2H3,(H,18,20)
InChIKey
MYEMHFJLMAREEO-UHFFFAOYSA-N
Compound name
3-methyl-N-[2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.02573 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.03301 180.4
[M+Na]+ 390.01495 184.1
[M-H]- 366.01845 181.4
[M+NH4]+ 385.05955 192.4
[M+K]+ 405.98889 175.9
[M+H-H2O]+ 350.02299 181.3
[M+HCOO]- 412.02393 187.9
[M+CH3COO]- 426.03958 210.4
[M+Na-2H]- 388.00040 182.3
[M]+ 367.02518 181.4
[M]- 367.02628 181.4
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

No patent data available for this compound.