CID 135754258

Thiotetromycin

Structural Information

Molecular Formula
C13H18O2S
SMILES
CCC1=C([C@@](SC1=O)(CC)/C=C(\C)/C=C)O
InChI
InChI=1S/C13H18O2S/c1-5-9(4)8-13(7-3)11(14)10(6-2)12(15)16-13/h5,8,14H,1,6-7H2,2-4H3/b9-8+/t13-/m1/s1
InChIKey
GUYLXXKTXNVUKW-MMQHEFTJSA-N
Compound name
(5R)-3,5-diethyl-4-hydroxy-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

6
Patents

238.10275 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.11003 152.9
[M+Na]+ 261.09197 161.3
[M-H]- 237.09547 155.5
[M+NH4]+ 256.13657 174.8
[M+K]+ 277.06591 157.0
[M+H-H2O]+ 221.10001 149.3
[M+HCOO]- 283.10095 168.5
[M+CH3COO]- 297.11660 189.6
[M+Na-2H]- 259.07742 150.8
[M]+ 238.10220 155.6
[M]- 238.10330 155.6
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