CID 53417257

3-(chloromethyl)-2-(trifluoromethyl)pyridine

Structural Information

Molecular Formula
C7H5ClF3N
SMILES
C1=CC(=C(N=C1)C(F)(F)F)CCl
InChI
InChI=1S/C7H5ClF3N/c8-4-5-2-1-3-12-6(5)7(9,10)11/h1-3H,4H2
InChIKey
DWOQJLJLLCVGTF-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-2-(trifluoromethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

195.00626 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.01354 131.7
[M+Na]+ 217.99548 142.4
[M-H]- 193.99898 130.4
[M+NH4]+ 213.04008 151.0
[M+K]+ 233.96942 138.0
[M+H-H2O]+ 178.00352 124.0
[M+HCOO]- 240.00446 146.3
[M+CH3COO]- 254.02011 181.0
[M+Na-2H]- 215.98093 138.9
[M]+ 195.00571 129.7
[M]- 195.00681 129.7
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