CID 130973749

2247104-23-8

Structural Information

Molecular Formula
C6H11NO4S
SMILES
C1CS(=O)(=O)CC(CN1)C(=O)O
InChI
InChI=1S/C6H11NO4S/c8-6(9)5-3-7-1-2-12(10,11)4-5/h5,7H,1-4H2,(H,8,9)
InChIKey
CNNDWLCHENROGI-UHFFFAOYSA-N
Compound name
1,1-dioxo-1,4-thiazepane-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.04088 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.04816 134.8
[M+Na]+ 216.03010 138.7
[M-H]- 192.03360 135.0
[M+NH4]+ 211.07470 151.9
[M+K]+ 232.00404 141.2
[M+H-H2O]+ 176.03814 129.5
[M+HCOO]- 238.03908 146.0
[M+CH3COO]- 252.05473 174.5
[M+Na-2H]- 214.01555 136.6
[M]+ 193.04033 128.7
[M]- 193.04143 128.7
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.