CID 23132118

3-(4-iodophenyl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C9H6INO
SMILES
C1=CC(=CC=C1C(=O)CC#N)I
InChI
InChI=1S/C9H6INO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
InChIKey
QPMWEBPDZJGVNS-UHFFFAOYSA-N
Compound name
3-(4-iodophenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

270.9494 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.956676 144.5
[M+Na]+ 293.938618 148.2
[M-H]- 269.942124 141.6
[M+NH4]+ 288.983223 158.6
[M+K]+ 309.912558 150.3
[M+H-H2O]+ 253.946660 129.6
[M+HCOO]- 315.947601 160.0
[M+CH3COO]- 329.963251 198.5
[M+Na-2H]- 291.924066 138.8
[M]+ 270.94885142 137.8
[M]- 270.94994858 137.8
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