CID 10968347

105838-14-0

Structural Information

Molecular Formula
C12H17NO5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)ONC(=O)OC(C)(C)C
InChI
InChI=1S/C12H17NO5S/c1-9-5-7-10(8-6-9)19(15,16)18-13-11(14)17-12(2,3)4/h5-8H,1-4H3,(H,13,14)
InChIKey
WZDPZKPHVNFUKB-UHFFFAOYSA-N
Compound name
[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

287.08273 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.09001 162.9
[M+Na]+ 310.07195 169.7
[M-H]- 286.07545 166.7
[M+NH4]+ 305.11655 178.8
[M+K]+ 326.04589 168.3
[M+H-H2O]+ 270.07999 156.7
[M+HCOO]- 332.08093 179.6
[M+CH3COO]- 346.09658 197.6
[M+Na-2H]- 308.05740 167.3
[M]+ 287.08218 168.7
[M]- 287.08328 168.7
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