CID 12254566

2-[2,8-bis(trifluoromethyl)-4-quinolyl]oxirane

Structural Information

Molecular Formula
C13H7F6NO
SMILES
C1C(O1)C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C13H7F6NO/c14-12(15,16)8-3-1-2-6-7(9-5-21-9)4-10(13(17,18)19)20-11(6)8/h1-4,9H,5H2
InChIKey
ZRNRGGNAVKYDQA-UHFFFAOYSA-N
Compound name
4-(oxiran-2-yl)-2,8-bis(trifluoromethyl)quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

307.04318 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.05046 157.3
[M+Na]+ 330.03240 169.8
[M-H]- 306.03590 157.8
[M+NH4]+ 325.07700 166.2
[M+K]+ 346.00634 164.8
[M+H-H2O]+ 290.04044 144.6
[M+HCOO]- 352.04138 169.2
[M+CH3COO]- 366.05703 206.0
[M+Na-2H]- 328.01785 163.3
[M]+ 307.04263 153.9
[M]- 307.04373 153.9
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