CID 20819623

957035-42-6

Structural Information

Molecular Formula
C18H27NO5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2CCC(CC2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C18H27NO5S/c1-13-5-11-16(12-6-13)25(21,22)24-15-9-7-14(8-10-15)19-17(20)23-18(2,3)4/h5-6,11-12,14-15H,7-10H2,1-4H3,(H,19,20)
InChIKey
SVBOYWVVBMKJDS-UHFFFAOYSA-N
Compound name
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

369.16098 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.16826 185.4
[M+Na]+ 392.15020 188.8
[M-H]- 368.15370 190.9
[M+NH4]+ 387.19480 197.5
[M+K]+ 408.12414 186.5
[M+H-H2O]+ 352.15824 178.1
[M+HCOO]- 414.15918 197.5
[M+CH3COO]- 428.17483 213.9
[M+Na-2H]- 390.13565 186.9
[M]+ 369.16043 187.2
[M]- 369.16153 187.2
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