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

241
Patents

242.09767 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.10495 152.9
[M+Na]+ 265.08689 160.4
[M-H]- 241.09039 156.7
[M+NH4]+ 260.13149 171.1
[M+K]+ 281.06083 158.0
[M+H-H2O]+ 225.09493 147.0
[M+HCOO]- 287.09587 169.6
[M+CH3COO]- 301.11152 190.9
[M+Na-2H]- 263.07234 155.3
[M]+ 242.09712 158.2
[M]- 242.09822 158.2
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