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 139.1
[M+Na]+ 228.03010 140.9
[M-H]- 204.03360 137.7
[M+NH4]+ 223.07470 153.1
[M+K]+ 244.00404 143.9
[M+H-H2O]+ 188.03814 133.2
[M+HCOO]- 250.03908 147.6
[M+CH3COO]- 264.05473 177.0
[M+Na-2H]- 226.01555 137.8
[M]+ 205.04033 131.3
[M]- 205.04143 131.3
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.