CID 57341887

2-acetyl-5-fluorobenzonitrile

Structural Information

Molecular Formula
C9H6FNO
SMILES
CC(=O)C1=C(C=C(C=C1)F)C#N
InChI
InChI=1S/C9H6FNO/c1-6(12)9-3-2-8(10)4-7(9)5-11/h2-4H,1H3
InChIKey
QPYDBZLGNHINTM-UHFFFAOYSA-N
Compound name
2-acetyl-5-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
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 130.6
[M+Na]+ 186.032548 141.8
[M-H]- 162.036054 133.3
[M+NH4]+ 181.077153 149.5
[M+K]+ 202.006488 138.9
[M+H-H2O]+ 146.040590 118.2
[M+HCOO]- 208.041531 150.1
[M+CH3COO]- 222.057181 191.9
[M+Na-2H]- 184.017996 135.4
[M]+ 163.04278142 125.2
[M]- 163.04387858 125.2
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