CID 12507589

1-(heptafluoropropyl)-4-methylisoquinoline

Structural Information

Molecular Formula
C13H8F7N
SMILES
CC1=CN=C(C2=CC=CC=C12)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H8F7N/c1-7-6-21-10(9-5-3-2-4-8(7)9)11(14,15)12(16,17)13(18,19)20/h2-6H,1H3
InChIKey
AVOIPCNIYXAITQ-UHFFFAOYSA-N
Compound name
1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylisoquinoline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

311.0545 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.06178 164.6
[M+Na]+ 334.04372 175.3
[M-H]- 310.04722 159.4
[M+NH4]+ 329.08832 179.1
[M+K]+ 350.01766 169.7
[M+H-H2O]+ 294.05176 152.4
[M+HCOO]- 356.05270 173.8
[M+CH3COO]- 370.06835 206.2
[M+Na-2H]- 332.02917 170.2
[M]+ 311.05395 155.6
[M]- 311.05505 155.6
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.