CID 4249750

301816-67-1

Structural Information

Molecular Formula
C16H14Cl3N3O3
SMILES
C1=CC=C(C=C1)CC(=O)NC(C(Cl)(Cl)Cl)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H14Cl3N3O3/c17-16(18,19)15(20-12-6-8-13(9-7-12)22(24)25)21-14(23)10-11-4-2-1-3-5-11/h1-9,15,20H,10H2,(H,21,23)
InChIKey
OJYCRKQVGIMMPV-UHFFFAOYSA-N
Compound name
2-phenyl-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

401.01007 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.01735 188.5
[M+Na]+ 423.99929 192.0
[M-H]- 400.00279 192.1
[M+NH4]+ 419.04389 198.6
[M+K]+ 439.97323 182.6
[M+H-H2O]+ 384.00733 187.3
[M+HCOO]- 446.00827 197.0
[M+CH3COO]- 460.02392 214.3
[M+Na-2H]- 421.98474 192.5
[M]+ 401.00952 189.3
[M]- 401.01062 189.3
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.