CID 3786531

3,4,5-trichloropyridine

Structural Information

Molecular Formula
C5H2Cl3N
SMILES
C1=C(C(=C(C=N1)Cl)Cl)Cl
InChI
InChI=1S/C5H2Cl3N/c6-3-1-9-2-4(7)5(3)8/h1-2H
InChIKey
KKWRVUBDCJQHBZ-UHFFFAOYSA-N
Compound name
3,4,5-trichloropyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

567
Patents

180.92528 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.932556 126.8
[M+Na]+ 203.914498 138.4
[M-H]- 179.918004 127.6
[M+NH4]+ 198.959103 146.9
[M+K]+ 219.888438 133.3
[M+H-H2O]+ 163.922540 123.1
[M+HCOO]- 225.923481 135.8
[M+CH3COO]- 239.939131 178.9
[M+Na-2H]- 201.899946 133.3
[M]+ 180.92473142 129.0
[M]- 180.92582858 129.0
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