CID 130853729

3-(tert-butoxycarbonylamino)thietane-3-carboxylic acid

Structural Information

Molecular Formula
C9H15NO4S
SMILES
CC(C)(C)OC(=O)NC1(CSC1)C(=O)O
InChI
InChI=1S/C9H15NO4S/c1-8(2,3)14-7(13)10-9(6(11)12)4-15-5-9/h4-5H2,1-3H3,(H,10,13)(H,11,12)
InChIKey
FOYHWFTWLXXFFE-UHFFFAOYSA-N
Compound name
3-[(2-methylpropan-2-yl)oxycarbonylamino]thietane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.07217 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.079446 153.0
[M+Na]+ 256.061388 155.2
[M-H]- 232.064894 154.2
[M+NH4]+ 251.105993 164.9
[M+K]+ 272.035328 157.9
[M+H-H2O]+ 216.069430 142.4
[M+HCOO]- 278.070371 165.3
[M+CH3COO]- 292.086021 189.3
[M+Na-2H]- 254.046836 154.5
[M]+ 233.07162142 162.6
[M]- 233.07271858 162.6
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.