CID 1556894

Pentyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

Structural Information

Molecular Formula
C11H13Cl3N2O2
SMILES
CCCCCOC(=O)C1=NC(=C(C(=C1Cl)N)Cl)Cl
InChI
InChI=1S/C11H13Cl3N2O2/c1-2-3-4-5-18-11(17)9-6(12)8(15)7(13)10(14)16-9/h2-5H2,1H3,(H2,15,16)
InChIKey
KQYCKQCWZBLLBP-UHFFFAOYSA-N
Compound name
pentyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.00427 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.01155 163.1
[M+Na]+ 332.99349 173.2
[M-H]- 308.99699 163.6
[M+NH4]+ 328.03809 178.2
[M+K]+ 348.96743 167.3
[M+H-H2O]+ 293.00153 158.7
[M+HCOO]- 355.00247 170.6
[M+CH3COO]- 369.01812 205.4
[M+Na-2H]- 330.97894 163.3
[M]+ 310.00372 168.3
[M]- 310.00482 168.3
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.