CID 131060825

1935323-61-7

Structural Information

Molecular Formula
C7H9NO4S
SMILES
C1CS(=O)(=O)CCC1(C#N)C(=O)O
InChI
InChI=1S/C7H9NO4S/c8-5-7(6(9)10)1-3-13(11,12)4-2-7/h1-4H2,(H,9,10)
InChIKey
LSWZPNXPMVFIRH-UHFFFAOYSA-N
Compound name
4-cyano-1,1-dioxothiane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.02522 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.03250 134.0
[M+Na]+ 226.01444 142.3
[M+NH4]+ 221.05904 139.8
[M+K]+ 241.98838 131.5
[M-H]- 202.01794 126.3
[M+Na-2H]- 223.99989 137.8
[M]+ 203.02467 132.5
[M]- 203.02577 132.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.