CID 113324

38261-81-3

Structural Information

Molecular Formula

C₁₂H₁₈O₃S

SMILES

CC[C@H](C)COS(=O)(=O)C1=CC=C(C=C1)C

InChI

InChI=1S/C12H18O3S/c1-4-10(2)9-15-16(13,14)12-7-5-11(3)6-8-12/h5-8,10H,4,9H2,1-3H3/t10-/m0/s1

InChIKey

HPEVJTNZYIMANV-JTQLQIEISA-N

Compound name

[(2S)-2-methylbutyl] 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 231
Patents: 242.09767 Da
Monoisotopic Mass: 3.1
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]+	243.10495	154.6
[M+Na]+	265.08689	165.7
[M+NH4]+	260.13149	162.0
[M+K]+	281.06083	158.5
[M-H]-	241.09039	155.3
[M+Na-2H]-	263.07234	159.5
[M]+	242.09712	156.8
[M]-	242.09822	156.8

Literature stripe

literature stripe

Patent stripe

patents stripe