CID 134340

Lanthionine ketimine

Structural Information

Molecular Formula
C6H7NO4S
SMILES
C1C(N=C(CS1)C(=O)O)C(=O)O
InChI
InChI=1S/C6H7NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)
InChIKey
XIVVIYYWXOMYOD-UHFFFAOYSA-N
Compound name
3,6-dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

63
Patents

189.00958 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.016856 136.0
[M+Na]+ 211.998798 142.3
[M-H]- 188.002304 135.4
[M+NH4]+ 207.043403 152.9
[M+K]+ 227.972738 140.4
[M+H-H2O]+ 172.006840 130.3
[M+HCOO]- 234.007781 148.2
[M+CH3COO]- 248.023431 173.8
[M+Na-2H]- 209.984246 136.9
[M]+ 189.00903142 134.4
[M]- 189.01012858 134.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe