CID 126817037

4-[(tert-butoxy)carbonyl]thiane-4-carboxylic acid

Structural Information

Molecular Formula
C11H18O4S
SMILES
CC(C)(C)OC(=O)C1(CCSCC1)C(=O)O
InChI
InChI=1S/C11H18O4S/c1-10(2,3)15-9(14)11(8(12)13)4-6-16-7-5-11/h4-7H2,1-3H3,(H,12,13)
InChIKey
ZLVFGABBUXBZQM-UHFFFAOYSA-N
Compound name
4-[(2-methylpropan-2-yl)oxycarbonyl]thiane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.09258 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.09986 155.4
[M+Na]+ 269.08180 159.4
[M-H]- 245.08530 156.6
[M+NH4]+ 264.12640 174.1
[M+K]+ 285.05574 158.6
[M+H-H2O]+ 229.08984 151.2
[M+HCOO]- 291.09078 165.9
[M+CH3COO]- 305.10643 186.3
[M+Na-2H]- 267.06725 156.7
[M]+ 246.09203 155.1
[M]- 246.09313 155.1
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.