CID 45090798

444898-84-4

Structural Information

Molecular Formula
C9H6FNO
SMILES
C1=CC2=C(C(=C1)F)C(=O)NC=C2
InChI
InChI=1S/C9H6FNO/c10-7-3-1-2-6-4-5-11-9(12)8(6)7/h1-5H,(H,11,12)
InChIKey
HPZLBFWUSRABGH-UHFFFAOYSA-N
Compound name
8-fluoro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

163.04333 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.050606 127.6
[M+Na]+ 186.032548 138.3
[M-H]- 162.036054 128.9
[M+NH4]+ 181.077153 147.7
[M+K]+ 202.006488 134.0
[M+H-H2O]+ 146.040590 120.7
[M+HCOO]- 208.041531 148.7
[M+CH3COO]- 222.057181 141.5
[M+Na-2H]- 184.017996 136.7
[M]+ 163.04278142 125.4
[M]- 163.04387858 125.4
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