CID 17788692

210964-02-6

Structural Information

Molecular Formula

C₁₁H₁₃ClO₄S

SMILES

CC(C)(C)OC(=O)C1=CC=C(C=C1)S(=O)(=O)Cl

InChI

InChI=1S/C11H13ClO4S/c1-11(2,3)16-10(13)8-4-6-9(7-5-8)17(12,14)15/h4-7H,1-3H3

InChIKey

QRVULNDDGCQPNM-UHFFFAOYSA-N

Compound name

tert-butyl 4-chlorosulfonylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 276.0223 Da
Monoisotopic Mass: 2.8
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]+	277.02958	155.7
[M+Na]+	299.01152	164.9
[M-H]-	275.01502	160.2
[M+NH4]+	294.05612	173.5
[M+K]+	314.98546	161.4
[M+H-H2O]+	259.01956	151.5
[M+HCOO]-	321.02050	167.3
[M+CH3COO]-	335.03615	191.9
[M+Na-2H]-	296.99697	159.6
[M]+	276.02175	162.7
[M]-	276.02285	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe