CID 14520

Citiolone

Structural Information

Molecular Formula
C6H9NO2S
SMILES
CC(=O)NC1CCSC1=O
InChI
InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)
InChIKey
NRFJZTXWLKPZAV-UHFFFAOYSA-N
Compound name
N-(2-oxothiolan-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

74
References

2086
Patents

159.0354 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.04268 132.6
[M+Na]+ 182.02462 139.7
[M-H]- 158.02812 136.4
[M+NH4]+ 177.06922 155.4
[M+K]+ 197.99856 138.4
[M+H-H2O]+ 142.03266 127.5
[M+HCOO]- 204.03360 151.3
[M+CH3COO]- 218.04925 175.3
[M+Na-2H]- 180.01007 133.3
[M]+ 159.03485 131.9
[M]- 159.03595 131.9
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