CID 8809

Aramite

Structural Information

Molecular Formula

C₁₅H₂₃ClO₄S

SMILES

CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl

InChI

InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3

InChIKey

YKFRAOGHWKADFJ-UHFFFAOYSA-N

Compound name

1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 9
References: 4167
Patents: 334.10056 Da
Monoisotopic Mass: 4.6
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]+	335.10784	174.7
[M+Na]+	357.08978	180.9
[M-H]-	333.09328	178.1
[M+NH4]+	352.13438	190.1
[M+K]+	373.06372	177.7
[M+H-H2O]+	317.09782	169.1
[M+HCOO]-	379.09876	185.1
[M+CH3COO]-	393.11441	206.4
[M+Na-2H]-	355.07523	174.6
[M]+	334.10001	184.6
[M]-	334.10111	184.6

Literature stripe

literature stripe

Patent stripe

patents stripe