CID 359285

36016-39-4

Structural Information

Molecular Formula
C14H21NO5S
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)ONC(=O)OC(C)(C)C)C
InChI
InChI=1S/C14H21NO5S/c1-9-7-10(2)12(11(3)8-9)21(17,18)20-15-13(16)19-14(4,5)6/h7-8H,1-6H3,(H,15,16)
InChIKey
WVMDSNGINQNHLN-UHFFFAOYSA-N
Compound name
[(2-methylpropan-2-yl)oxycarbonylamino] 2,4,6-trimethylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

489
Patents

315.11404 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.121316 169.9
[M+Na]+ 338.103258 177.5
[M-H]- 314.106764 174.0
[M+NH4]+ 333.147863 185.2
[M+K]+ 354.077198 175.8
[M+H-H2O]+ 298.111300 163.9
[M+HCOO]- 360.112241 185.9
[M+CH3COO]- 374.127891 206.2
[M+Na-2H]- 336.088706 172.3
[M]+ 315.11349142 177.2
[M]- 315.11458858 177.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe