CID 5103841

160789-00-4

Structural Information

Molecular Formula
C21H28O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C(C)(C)CC(C)(C)C
InChI
InChI=1S/C21H28O3S/c1-16-7-13-19(14-8-16)25(22,23)24-18-11-9-17(10-12-18)21(5,6)15-20(2,3)4/h7-14H,15H2,1-6H3
InChIKey
FTOSSKOWCXIZNV-UHFFFAOYSA-N
Compound name
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.1759 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.18318 186.4
[M+Na]+ 383.16512 193.2
[M-H]- 359.16862 193.0
[M+NH4]+ 378.20972 199.9
[M+K]+ 399.13906 189.1
[M+H-H2O]+ 343.17316 179.2
[M+HCOO]- 405.17410 199.7
[M+CH3COO]- 419.18975 214.2
[M+Na-2H]- 381.15057 189.8
[M]+ 360.17535 192.1
[M]- 360.17645 192.1
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.