CID 11815393

87419-51-0

Structural Information

Molecular Formula
C4H4O3S
SMILES
C1C(=O)C=CS1(=O)=O
InChI
InChI=1S/C4H4O3S/c5-4-1-2-8(6,7)3-4/h1-2H,3H2
InChIKey
CHGIHNHFMQGPDX-UHFFFAOYSA-N
Compound name
1,1-dioxothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

385
Patents

131.98811 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.99539 118.9
[M+Na]+ 154.97733 130.0
[M-H]- 130.98083 123.8
[M+NH4]+ 150.02193 145.3
[M+K]+ 170.95127 128.8
[M+H-H2O]+ 114.98537 115.7
[M+HCOO]- 176.98631 140.3
[M+CH3COO]- 191.00196 164.8
[M+Na-2H]- 152.96278 123.9
[M]+ 131.98756 121.6
[M]- 131.98866 121.6
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