CID 446903

4-(2-oxo-hexahydro-thieno[3,4-d]imidazol-4-yl)-butyricacid

Structural Information

Molecular Formula
C9H14N2O3S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCC(=O)O)NC(=O)N2
InChI
InChI=1S/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/t5-,6-,8-/m0/s1
InChIKey
AINAXQHKYSZESH-HAFWLYHUSA-N
Compound name
4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

230.07251 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.079786 152.7
[M+Na]+ 253.061728 159.2
[M-H]- 229.065234 150.3
[M+NH4]+ 248.106333 171.1
[M+K]+ 269.035668 155.5
[M+H-H2O]+ 213.069770 147.9
[M+HCOO]- 275.070711 162.2
[M+CH3COO]- 289.086361 179.6
[M+Na-2H]- 251.047176 149.5
[M]+ 230.07196142 150.0
[M]- 230.07305858 150.0
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