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]+ 194.048156 134.8
[M+Na]+ 216.030098 138.7
[M-H]- 192.033604 135.0
[M+NH4]+ 211.074703 151.9
[M+K]+ 232.004038 141.2
[M+H-H2O]+ 176.038140 129.5
[M+HCOO]- 238.039081 146.0
[M+CH3COO]- 252.054731 174.5
[M+Na-2H]- 214.015546 136.6
[M]+ 193.04033142 128.7
[M]- 193.04142858 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.