CID 598985

Isopropyl 4-methylbenzenesulfonate

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

872
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 146.0
[M+Na]+ 237.05558 157.5
[M+NH4]+ 232.10018 153.7
[M+K]+ 253.02952 150.7
[M-H]- 213.05908 146.7
[M+Na-2H]- 235.04103 151.3
[M]+ 214.06581 148.3
[M]- 214.06691 148.3
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