CID 11108495

1-(iodoethynyl)-4-nitrobenzene

Structural Information

Molecular Formula
C8H4INO2
SMILES
C1=CC(=CC=C1C#CI)[N+](=O)[O-]
InChI
InChI=1S/C8H4INO2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H
InChIKey
XCLVVXLXBHROSM-UHFFFAOYSA-N
Compound name
1-(2-iodoethynyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

272.92868 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.93596 151.8
[M+Na]+ 295.91790 155.3
[M-H]- 271.92140 147.8
[M+NH4]+ 290.96250 164.8
[M+K]+ 311.89184 153.4
[M+H-H2O]+ 255.92594 141.1
[M+HCOO]- 317.92688 166.8
[M+CH3COO]- 331.94253 188.7
[M+Na-2H]- 293.90335 146.8
[M]+ 272.92813 142.7
[M]- 272.92923 142.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe