CID 125482345

5-(heptafluoropropyl)isoquinoline-1-carbaldehyde

Structural Information

Molecular Formula
C13H6F7NO
SMILES
C1=CC2=C(C=CN=C2C=O)C(=C1)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H6F7NO/c14-11(15,12(16,17)13(18,19)20)9-3-1-2-8-7(9)4-5-21-10(8)6-22/h1-6H
InChIKey
KTWWOKUHHOQWQT-UHFFFAOYSA-N
Compound name
5-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinoline-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.03375 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.04103 176.3
[M+Na]+ 348.02297 180.6
[M+NH4]+ 343.06757 177.4
[M+K]+ 363.99691 176.9
[M-H]- 324.02647 169.1
[M+Na-2H]- 346.00842 176.4
[M]+ 325.03320 174.5
[M]- 325.03430 174.5
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.