CID 168789

Diisopropylbenzenesulphonic acid

Structural Information

Molecular Formula
C12H18O3S
SMILES
CC(C)C1=C(C(=CC=C1)S(=O)(=O)O)C(C)C
InChI
InChI=1S/C12H18O3S/c1-8(2)10-6-5-7-11(16(13,14)15)12(10)9(3)4/h5-9H,1-4H3,(H,13,14,15)
InChIKey
DFKNUKQYBKNNMA-UHFFFAOYSA-N
Compound name
2,3-di(propan-2-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

227
Patents

242.09767 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.10495 151.4
[M+Na]+ 265.08689 159.0
[M-H]- 241.09039 154.2
[M+NH4]+ 260.13149 169.2
[M+K]+ 281.06083 156.3
[M+H-H2O]+ 225.09493 146.2
[M+HCOO]- 287.09587 165.6
[M+CH3COO]- 301.11152 190.4
[M+Na-2H]- 263.07234 151.8
[M]+ 242.09712 154.7
[M]- 242.09822 154.7
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