CID 137898

2(5h)-thiophenone

Structural Information

Molecular Formula
C4H4OS
SMILES
C1C=CC(=O)S1
InChI
InChI=1S/C4H4OS/c5-4-2-1-3-6-4/h1-2H,3H2
InChIKey
NMSLUAZZTFUUFZ-UHFFFAOYSA-N
Compound name
2H-thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

203
Patents

99.99828 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.00556 115.3
[M+Na]+ 122.98750 124.6
[M-H]- 98.991004 119.7
[M+NH4]+ 118.03210 141.0
[M+K]+ 138.96144 123.7
[M+H-H2O]+ 82.995540 111.0
[M+HCOO]- 144.99648 136.0
[M+CH3COO]- 159.01213 161.9
[M+Na-2H]- 120.97295 119.3
[M]+ 99.997731 115.8
[M]- 99.998829 115.8
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