CID 23532951

494210-61-6

Structural Information

Molecular Formula
C6H10O3S
SMILES
C1CS(=O)(=O)CCC1C=O
InChI
InChI=1S/C6H10O3S/c7-5-6-1-3-10(8,9)4-2-6/h5-6H,1-4H2
InChIKey
MKNUBLDIUFQXPI-UHFFFAOYSA-N
Compound name
1,1-dioxothiane-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

162.03506 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.04234 128.3
[M+Na]+ 185.02428 136.3
[M-H]- 161.02778 132.0
[M+NH4]+ 180.06888 151.4
[M+K]+ 200.99822 134.9
[M+H-H2O]+ 145.03232 124.2
[M+HCOO]- 207.03326 145.4
[M+CH3COO]- 221.04891 171.5
[M+Na-2H]- 183.00973 132.7
[M]+ 162.03451 128.1
[M]- 162.03561 128.1
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