CID 96917

1003-07-2

Structural Information

Molecular Formula
C3H3NOS
SMILES
C1=CSNC1=O
InChI
InChI=1S/C3H3NOS/c5-3-1-2-6-4-3/h1-2H,(H,4,5)
InChIKey
MGIYRDNGCNKGJU-UHFFFAOYSA-N
Compound name
1,2-thiazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

35
References

44450
Patents

100.99354 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 102.00082 113.7
[M+Na]+ 123.98276 124.0
[M-H]- 99.986264 115.6
[M+NH4]+ 119.02736 137.4
[M+K]+ 139.95670 122.0
[M+H-H2O]+ 83.990800 108.8
[M+HCOO]- 145.99174 133.4
[M+CH3COO]- 160.00739 158.4
[M+Na-2H]- 121.96821 118.4
[M]+ 100.99299 113.8
[M]- 100.99409 113.8
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