CID 214176

Brn 2790995

Structural Information

Molecular Formula
C18H15Cl3N2O5
SMILES
CCOC(C(=O)C1=CC=C(C=C1)[N+](=O)[O-])NC2=CC=C(C=C2)C(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C18H15Cl3N2O5/c1-2-28-17(15(24)11-5-9-14(10-6-11)23(26)27)22-13-7-3-12(4-8-13)16(25)18(19,20)21/h3-10,17,22H,2H2,1H3
InChIKey
NJPYLDDMJMGEFV-UHFFFAOYSA-N
Compound name
2,2,2-trichloro-1-[4-[[1-ethoxy-2-(4-nitrophenyl)-2-oxoethyl]amino]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.00467 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.01195 195.2
[M+Na]+ 466.99389 199.3
[M-H]- 442.99739 199.4
[M+NH4]+ 462.03849 204.1
[M+K]+ 482.96783 191.0
[M+H-H2O]+ 427.00193 194.4
[M+HCOO]- 489.00287 202.0
[M+CH3COO]- 503.01852 220.7
[M+Na-2H]- 464.97934 197.1
[M]+ 444.00412 199.4
[M]- 444.00522 199.4
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.