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]+ 166.046276 127.3
[M+Na]+ 188.028218 138.3
[M-H]- 164.031724 128.6
[M+NH4]+ 183.072823 148.1
[M+K]+ 204.002158 134.5
[M+H-H2O]+ 148.036260 119.3
[M+HCOO]- 210.037201 148.4
[M+CH3COO]- 224.052851 141.4
[M+Na-2H]- 186.013666 136.4
[M]+ 165.03845142 125.1
[M]- 165.03954858 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