CID 91045523

1205749-67-2

Structural Information

Molecular Formula
C11H19NO4S
SMILES
CC1(CSCCN1C(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C11H19NO4S/c1-10(2,3)16-9(15)12-5-6-17-7-11(12,4)8(13)14/h5-7H2,1-4H3,(H,13,14)
InChIKey
IZSUJIXRZBCNFD-UHFFFAOYSA-N
Compound name
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

261.1035 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.11078 158.2
[M+Na]+ 284.09272 163.1
[M-H]- 260.09622 158.3
[M+NH4]+ 279.13732 175.3
[M+K]+ 300.06666 162.3
[M+H-H2O]+ 244.10076 153.5
[M+HCOO]- 306.10170 167.4
[M+CH3COO]- 320.11735 189.5
[M+Na-2H]- 282.07817 159.0
[M]+ 261.10295 158.7
[M]- 261.10405 158.7
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

patents stripe