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: 70
Patents: 287.08273 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	288.09001	164.7
[M+Na]+	310.07195	173.1
[M+NH4]+	305.11655	169.9
[M+K]+	326.04589	168.6
[M-H]-	286.07545	163.6
[M+Na-2H]-	308.05740	168.3
[M]+	287.08218	165.8
[M]-	287.08328	165.8

Literature stripe

literature stripe

Patent stripe

patents stripe