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

21
Patents

270.9494 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.95668 144.5
[M+Na]+ 293.93862 148.2
[M-H]- 269.94212 141.6
[M+NH4]+ 288.98322 158.6
[M+K]+ 309.91256 150.3
[M+H-H2O]+ 253.94666 129.6
[M+HCOO]- 315.94760 160.0
[M+CH3COO]- 329.96325 198.5
[M+Na-2H]- 291.92407 138.8
[M]+ 270.94885 137.8
[M]- 270.94995 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