CID 53423555

2,5,7-trichloroquinoline

Structural Information

Molecular Formula
C9H4Cl3N
SMILES
C1=CC(=NC2=C1C(=CC(=C2)Cl)Cl)Cl
InChI
InChI=1S/C9H4Cl3N/c10-5-3-7(11)6-1-2-9(12)13-8(6)4-5/h1-4H
InChIKey
WEXKNHYUKUGFKP-UHFFFAOYSA-N
Compound name
2,5,7-trichloroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

230.94093 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.948206 140.0
[M+Na]+ 253.930148 152.5
[M-H]- 229.933654 141.7
[M+NH4]+ 248.974753 159.4
[M+K]+ 269.904088 146.0
[M+H-H2O]+ 213.938190 135.6
[M+HCOO]- 275.939131 147.7
[M+CH3COO]- 289.954781 152.9
[M+Na-2H]- 251.915596 146.8
[M]+ 230.94038142 143.4
[M]- 230.94147858 143.4
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

patents stripe