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]+ 234.07945 153.0
[M+Na]+ 256.06139 155.2
[M-H]- 232.06489 154.2
[M+NH4]+ 251.10599 164.9
[M+K]+ 272.03533 157.9
[M+H-H2O]+ 216.06943 142.4
[M+HCOO]- 278.07037 165.3
[M+CH3COO]- 292.08602 189.3
[M+Na-2H]- 254.04684 154.5
[M]+ 233.07162 162.6
[M]- 233.07272 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.