CID 2826708

Cbdive_003657

Structural Information

Molecular Formula
C15H13Cl3N4O5S
SMILES
C1=CC(=CC=C1C(=O)NC(C(Cl)(Cl)Cl)NC2=CC=C(C=C2)S(=O)(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C15H13Cl3N4O5S/c16-15(17,18)14(20-10-3-7-12(8-4-10)28(19,26)27)21-13(23)9-1-5-11(6-2-9)22(24)25/h1-8,14,20H,(H,21,23)(H2,19,26,27)
InChIKey
AQZLYPNBQBFHJN-UHFFFAOYSA-N
Compound name
4-nitro-N-[2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

465.96722 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.97450 194.3
[M+Na]+ 488.95644 197.2
[M-H]- 464.95994 198.5
[M+NH4]+ 484.00104 201.7
[M+K]+ 504.93038 188.4
[M+H-H2O]+ 448.96448 194.0
[M+HCOO]- 510.96542 197.8
[M+CH3COO]- 524.98107 222.9
[M+Na-2H]- 486.94189 199.2
[M]+ 465.96667 195.4
[M]- 465.96777 195.4
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.