CID 117275595

5,8-difluoroisoquinoline

Structural Information

Molecular Formula
C9H5F2N
SMILES
C1=CC(=C2C=NC=CC2=C1F)F
InChI
InChI=1S/C9H5F2N/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-5H
InChIKey
HYDINNNEIGYBSW-UHFFFAOYSA-N
Compound name
5,8-difluoroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

165.039 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04628 127.3
[M+Na]+ 188.02822 138.3
[M-H]- 164.03172 128.6
[M+NH4]+ 183.07282 148.1
[M+K]+ 204.00216 134.5
[M+H-H2O]+ 148.03626 119.3
[M+HCOO]- 210.03720 148.4
[M+CH3COO]- 224.05285 141.4
[M+Na-2H]- 186.01367 136.4
[M]+ 165.03845 125.1
[M]- 165.03955 125.1
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

patents stripe