CID 2887313

3-iodo-n-(2,2,2-trichloro-1-(4-nitroanilino)ethyl)benzamide

Structural Information

Molecular Formula
C15H11Cl3IN3O3
SMILES
C1=CC(=CC(=C1)I)C(=O)NC(C(Cl)(Cl)Cl)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H11Cl3IN3O3/c16-15(17,18)14(20-11-4-6-12(7-5-11)22(24)25)21-13(23)9-2-1-3-10(19)8-9/h1-8,14,20H,(H,21,23)
InChIKey
LTRPLVPWSIIMPZ-UHFFFAOYSA-N
Compound name
3-iodo-N-[2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.89105 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.89833 203.4
[M+Na]+ 535.88027 201.1
[M-H]- 511.88377 200.5
[M+NH4]+ 530.92487 209.1
[M+K]+ 551.85421 197.6
[M+H-H2O]+ 495.88831 198.4
[M+HCOO]- 557.88925 207.4
[M+CH3COO]- 571.90490 221.5
[M+Na-2H]- 533.86572 195.1
[M]+ 512.89050 201.4
[M]- 512.89160 201.4
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.