CID 23213311

1,3-difluoroisoquinoline

Structural Information

Molecular Formula
C9H5F2N
SMILES
C1=CC=C2C(=C1)C=C(N=C2F)F
InChI
InChI=1S/C9H5F2N/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5H
InChIKey
YUUGFARVOSOCLZ-UHFFFAOYSA-N
Compound name
1,3-difluoroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

165.039 Da
Monoisotopic Mass

3.0
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

literature stripe

Patent stripe

patents stripe