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]+ 206.048156 139.1
[M+Na]+ 228.030098 140.9
[M-H]- 204.033604 137.7
[M+NH4]+ 223.074703 153.1
[M+K]+ 244.004038 143.9
[M+H-H2O]+ 188.038140 133.2
[M+HCOO]- 250.039081 147.6
[M+CH3COO]- 264.054731 177.0
[M+Na-2H]- 226.015546 137.8
[M]+ 205.04033142 131.3
[M]- 205.04142858 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.