CID 598985

2307-69-9

Structural Information

Molecular Formula
C10H14O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC(C)C
InChI
InChI=1S/C10H14O3S/c1-8(2)13-14(11,12)10-6-4-9(3)5-7-10/h4-8H,1-3H3
InChIKey
SDQCGKJCBWXRMK-UHFFFAOYSA-N
Compound name
propan-2-yl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

908
Patents

214.06636 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.07364 143.7
[M+Na]+ 237.05558 152.1
[M-H]- 213.05908 147.9
[M+NH4]+ 232.10018 163.1
[M+K]+ 253.02952 150.2
[M+H-H2O]+ 197.06362 138.2
[M+HCOO]- 259.06456 161.1
[M+CH3COO]- 273.08021 184.9
[M+Na-2H]- 235.04103 147.1
[M]+ 214.06581 148.4
[M]- 214.06691 148.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.