CID 22225869

23808-47-1

Structural Information

Molecular Formula
C22H22O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCC(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C22H22O3S/c1-18-12-14-21(15-13-18)26(23,24)25-17-16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3
InChIKey
NENUCJVGUPDXPC-UHFFFAOYSA-N
Compound name
3,3-diphenylpropyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

366.12897 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.13625 187.5
[M+Na]+ 389.11819 193.4
[M-H]- 365.12169 196.7
[M+NH4]+ 384.16279 199.5
[M+K]+ 405.09213 187.9
[M+H-H2O]+ 349.12623 178.3
[M+HCOO]- 411.12717 203.9
[M+CH3COO]- 425.14282 212.5
[M+Na-2H]- 387.10364 190.1
[M]+ 366.12842 190.8
[M]- 366.12952 190.8
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

patents stripe