CID 1268222

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

Structural Information

Molecular Formula
C11H19NO4S
SMILES
CC(C)(C)OC(=O)NC1(CCSCC1)C(=O)O
InChI
InChI=1S/C11H19NO4S/c1-10(2,3)16-9(15)12-11(8(13)14)4-6-17-7-5-11/h4-7H2,1-3H3,(H,12,15)(H,13,14)
InChIKey
FTTKMOOFKYOPQD-UHFFFAOYSA-N
Compound name
4-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

261.1035 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.11078 159.0
[M+Na]+ 284.09272 162.1
[M-H]- 260.09622 159.9
[M+NH4]+ 279.13732 176.7
[M+K]+ 300.06666 161.2
[M+H-H2O]+ 244.10076 154.4
[M+HCOO]- 306.10170 170.4
[M+CH3COO]- 320.11735 190.7
[M+Na-2H]- 282.07817 160.9
[M]+ 261.10295 157.8
[M]- 261.10405 157.8
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