CID 33770

Oxisuran

Structural Information

Molecular Formula
C8H9NO2S
SMILES
CS(=O)CC(=O)C1=CC=CC=N1
InChI
InChI=1S/C8H9NO2S/c1-12(11)6-8(10)7-4-2-3-5-9-7/h2-5H,6H2,1H3
InChIKey
DSWLRNLRVBAVFC-UHFFFAOYSA-N
Compound name
2-methylsulfinyl-1-pyridin-2-ylethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

12361
Patents

183.0354 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.042676 135.4
[M+Na]+ 206.024618 143.4
[M-H]- 182.028124 138.0
[M+NH4]+ 201.069223 154.3
[M+K]+ 221.998558 141.4
[M+H-H2O]+ 166.032660 129.1
[M+HCOO]- 228.033601 152.6
[M+CH3COO]- 242.049251 178.8
[M+Na-2H]- 204.010066 138.5
[M]+ 183.03485142 137.9
[M]- 183.03594858 137.9
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