CID 58380875

6,7-difluoroisoquinoline

Structural Information

Molecular Formula
C9H5F2N
SMILES
C1=CN=CC2=CC(=C(C=C21)F)F
InChI
InChI=1S/C9H5F2N/c10-8-3-6-1-2-12-5-7(6)4-9(8)11/h1-5H
InChIKey
IZGNVOVLUDJCIM-UHFFFAOYSA-N
Compound name
6,7-difluoroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
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

literature stripe

Patent stripe

patents stripe