CID 135905

Cystathionine ketimine

Structural Information

Molecular Formula
C7H9NO4S
SMILES
C1CSCC(=N[C@H]1C(=O)O)C(=O)O
InChI
InChI=1S/C7H9NO4S/c9-6(10)4-1-2-13-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m1/s1
InChIKey
XJUQJVUYGRTQGI-SCSAIBSYSA-N
Compound name
(5R)-2,5,6,7-tetrahydro-1,4-thiazepine-3,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

45
Patents

203.02522 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.03250 136.9
[M+Na]+ 226.01444 140.2
[M-H]- 202.01794 137.3
[M+NH4]+ 221.05904 151.8
[M+K]+ 241.98838 143.8
[M+H-H2O]+ 186.02248 130.9
[M+HCOO]- 248.02342 148.3
[M+CH3COO]- 262.03907 178.8
[M+Na-2H]- 223.99989 136.9
[M]+ 203.02467 132.3
[M]- 203.02577 132.3
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