CID 22487626

2-{4-[(tert-butoxy)carbonyl]thiomorpholin-3-yl}acetic acid

Structural Information

Molecular Formula
C11H19NO4S
SMILES
CC(C)(C)OC(=O)N1CCSCC1CC(=O)O
InChI
InChI=1S/C11H19NO4S/c1-11(2,3)16-10(15)12-4-5-17-7-8(12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
InChIKey
JQLPQAFGOHVEAM-UHFFFAOYSA-N
Compound name
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

261.1035 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.11078 159.6
[M+Na]+ 284.09272 163.8
[M-H]- 260.09622 159.6
[M+NH4]+ 279.13732 174.7
[M+K]+ 300.06666 162.5
[M+H-H2O]+ 244.10076 153.7
[M+HCOO]- 306.10170 168.9
[M+CH3COO]- 320.11735 190.0
[M+Na-2H]- 282.07817 158.7
[M]+ 261.10295 159.7
[M]- 261.10405 159.7
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