CID 15416746

1-(iodoethynyl)-3-methoxybenzene

Structural Information

Molecular Formula
C9H7IO
SMILES
COC1=CC=CC(=C1)C#CI
InChI
InChI=1S/C9H7IO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,1H3
InChIKey
SHPYZPQEDGWFQL-UHFFFAOYSA-N
Compound name
1-(2-iodoethynyl)-3-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

257.95416 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.96144 139.0
[M+Na]+ 280.94338 143.3
[M-H]- 256.94688 135.1
[M+NH4]+ 275.98798 153.5
[M+K]+ 296.91732 144.8
[M+H-H2O]+ 240.95142 124.8
[M+HCOO]- 302.95236 153.3
[M+CH3COO]- 316.96801 191.8
[M+Na-2H]- 278.92883 134.1
[M]+ 257.95361 132.6
[M]- 257.95471 132.6
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