CID 61685270

108329-86-8

Structural Information

Molecular Formula
C10H17NO4S
SMILES
CC(C)(C)OC(=O)NC1(CCSC1)C(=O)O
InChI
InChI=1S/C10H17NO4S/c1-9(2,3)15-8(14)11-10(7(12)13)4-5-16-6-10/h4-6H2,1-3H3,(H,11,14)(H,12,13)
InChIKey
BOUVNAQZJMDMLE-UHFFFAOYSA-N
Compound name
3-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

247.08783 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.095106 156.7
[M+Na]+ 270.077048 161.2
[M-H]- 246.080554 158.2
[M+NH4]+ 265.121653 176.8
[M+K]+ 286.050988 160.4
[M+H-H2O]+ 230.085090 152.7
[M+HCOO]- 292.086031 170.5
[M+CH3COO]- 306.101681 187.2
[M+Na-2H]- 268.062496 157.8
[M]+ 247.08728142 157.2
[M]- 247.08837858 157.2
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