CID 135999136

Ml239

Structural Information

Molecular Formula
C13H10Cl3N3O2
SMILES
C1=CNC(=C1)/C=N/NC(=O)COC2=C(C=C(C=C2Cl)Cl)Cl
InChI
InChI=1S/C13H10Cl3N3O2/c14-8-4-10(15)13(11(16)5-8)21-7-12(20)19-18-6-9-2-1-3-17-9/h1-6,17H,7H2,(H,19,20)/b18-6+
InChIKey
NVEDPFICKAIHKD-NGYBGAFCSA-N
Compound name
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

344.98386 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.99114 175.6
[M+Na]+ 367.97308 184.6
[M-H]- 343.97658 179.4
[M+NH4]+ 363.01768 190.2
[M+K]+ 383.94702 177.6
[M+H-H2O]+ 327.98112 169.1
[M+HCOO]- 389.98206 186.1
[M+CH3COO]- 403.99771 209.7
[M+Na-2H]- 365.95853 176.5
[M]+ 344.98331 179.3
[M]- 344.98441 179.3
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

patents stripe