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
2
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 166.8
[M+Na]+ 348.02297 177.7
[M-H]- 324.02647 161.5
[M+NH4]+ 343.06757 180.5
[M+K]+ 363.99691 172.0
[M+H-H2O]+ 308.03101 154.5
[M+HCOO]- 370.03195 176.3
[M+CH3COO]- 384.04760 207.2
[M+Na-2H]- 346.00842 172.5
[M]+ 325.03320 158.5
[M]- 325.03430 158.5
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.