CID 824060

339348-97-9

Structural Information

Molecular Formula
C12H8F3N3O
SMILES
COC1=CC2=C(C=C1)N=C(C(=C2N)C#N)C(F)(F)F
InChI
InChI=1S/C12H8F3N3O/c1-19-6-2-3-9-7(4-6)10(17)8(5-16)11(18-9)12(13,14)15/h2-4H,1H3,(H2,17,18)
InChIKey
RCWHVQVJHLZELL-UHFFFAOYSA-N
Compound name
4-amino-6-methoxy-2-(trifluoromethyl)quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

267.06195 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.069226 156.2
[M+Na]+ 290.051168 168.3
[M-H]- 266.054674 155.1
[M+NH4]+ 285.095773 170.6
[M+K]+ 306.025108 163.1
[M+H-H2O]+ 250.059210 140.7
[M+HCOO]- 312.060151 170.8
[M+CH3COO]- 326.075801 210.8
[M+Na-2H]- 288.036616 160.6
[M]+ 267.06140142 148.4
[M]- 267.06249858 148.4
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