CID 92254925

Cyct

Structural Information

Molecular Formula
C7H11NO4S
SMILES
C1CSC[C@H](N[C@@H]1C(=O)O)C(=O)O
InChI
InChI=1S/C7H11NO4S/c9-6(10)4-1-2-13-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1
InChIKey
IGBAFIMATACJON-WHFBIAKZSA-N
Compound name
(3R,5S)-1,4-thiazepane-3,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.04088 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.04816 139.2
[M+Na]+ 228.03010 144.3
[M+NH4]+ 223.07470 144.1
[M+K]+ 244.00404 142.3
[M-H]- 204.03360 136.8
[M+Na-2H]- 226.01555 140.1
[M]+ 205.04033 139.1
[M]- 205.04143 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.