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]+ 262.110776 159.6
[M+Na]+ 284.092718 163.8
[M-H]- 260.096224 159.6
[M+NH4]+ 279.137323 174.7
[M+K]+ 300.066658 162.5
[M+H-H2O]+ 244.100760 153.7
[M+HCOO]- 306.101701 168.9
[M+CH3COO]- 320.117351 190.0
[M+Na-2H]- 282.078166 158.7
[M]+ 261.10295142 159.7
[M]- 261.10404858 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