CID 96569

2-acetyl-5-iodothiophene

Structural Information

Molecular Formula
C6H5IOS
SMILES
CC(=O)C1=CC=C(S1)I
InChI
InChI=1S/C6H5IOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3
InChIKey
XBUCSKKBSJSRLJ-UHFFFAOYSA-N
Compound name
1-(5-iodothiophen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

251.91058 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.91786 135.9
[M+Na]+ 274.89980 138.5
[M-H]- 250.90330 133.5
[M+NH4]+ 269.94440 154.8
[M+K]+ 290.87374 142.5
[M+H-H2O]+ 234.90784 127.7
[M+HCOO]- 296.90878 151.1
[M+CH3COO]- 310.92443 181.3
[M+Na-2H]- 272.88525 125.7
[M]+ 251.91003 135.7
[M]- 251.91113 135.7
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