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]+ 204.032496 144.0
[M+Na]+ 226.014438 154.4
[M-H]- 202.017944 147.2
[M+NH4]+ 221.059043 164.6
[M+K]+ 241.988378 151.3
[M+H-H2O]+ 186.022480 134.8
[M+HCOO]- 248.023421 155.8
[M+CH3COO]- 262.039071 188.7
[M+Na-2H]- 223.999886 148.1
[M]+ 203.02467142 139.1
[M]- 203.02576858 139.1
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.