CID 57785181

1822544-80-8

Structural Information

Molecular Formula
C12H21NO6S
SMILES
CC(C)(C)OC(=O)NC(C1CCS(=O)(=O)CC1)C(=O)O
InChI
InChI=1S/C12H21NO6S/c1-12(2,3)19-11(16)13-9(10(14)15)8-4-6-20(17,18)7-5-8/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)
InChIKey
GDQPKCZYHYRQCH-UHFFFAOYSA-N
Compound name
2-(1,1-dioxothian-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

307.10895 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.11623 165.8
[M+Na]+ 330.09817 169.0
[M-H]- 306.10167 166.6
[M+NH4]+ 325.14277 181.4
[M+K]+ 346.07211 168.5
[M+H-H2O]+ 290.10621 161.2
[M+HCOO]- 352.10715 176.4
[M+CH3COO]- 366.12280 198.8
[M+Na-2H]- 328.08362 166.3
[M]+ 307.10840 166.2
[M]- 307.10950 166.2
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