CID 11068706

83012-10-6

Structural Information

Molecular Formula
C17H10F6N2O
SMILES
C1=CC=[N+](C(=C1)CC2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)[O-]
InChI
InChI=1S/C17H10F6N2O/c18-16(19,20)13-6-3-5-12-10(8-11-4-1-2-7-25(11)26)9-14(17(21,22)23)24-15(12)13/h1-7,9H,8H2
InChIKey
IWTFZQWLOJYLRU-UHFFFAOYSA-N
Compound name
4-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,8-bis(trifluoromethyl)quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.06973 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.07701 181.3
[M+Na]+ 395.05895 191.7
[M-H]- 371.06245 178.0
[M+NH4]+ 390.10355 190.9
[M+K]+ 411.03289 179.3
[M+H-H2O]+ 355.06699 171.8
[M+HCOO]- 417.06793 191.0
[M+CH3COO]- 431.08358 207.0
[M+Na-2H]- 393.04440 188.0
[M]+ 372.06918 172.3
[M]- 372.07028 172.3
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.