CID 12806055

70931-60-1

Structural Information

Molecular Formula
C8H5FIN
SMILES
C1=CC(=C(C=C1F)I)CC#N
InChI
InChI=1S/C8H5FIN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2
InChIKey
YKARYCZNSIRPKO-UHFFFAOYSA-N
Compound name
2-(4-fluoro-2-iodophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

260.94507 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.95235 135.4
[M+Na]+ 283.93429 140.2
[M-H]- 259.93779 131.7
[M+NH4]+ 278.97889 150.2
[M+K]+ 299.90823 142.1
[M+H-H2O]+ 243.94233 120.2
[M+HCOO]- 305.94327 151.0
[M+CH3COO]- 319.95892 197.6
[M+Na-2H]- 281.91974 130.6
[M]+ 260.94452 127.8
[M]- 260.94562 127.8
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