CID 4098479

1,3-bis-(toluene-4-sulfonyl)-propan-2-one

Structural Information

Molecular Formula
C17H18O5S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CC(=O)CS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C17H18O5S2/c1-13-3-7-16(8-4-13)23(19,20)11-15(18)12-24(21,22)17-9-5-14(2)6-10-17/h3-10H,11-12H2,1-2H3
InChIKey
PVUWDZWMHBVHGR-UHFFFAOYSA-N
Compound name
1,3-bis-(4-methylphenyl)sulfonylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

366.05957 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.06685 182.5
[M+Na]+ 389.04879 190.1
[M-H]- 365.05229 188.8
[M+NH4]+ 384.09339 195.0
[M+K]+ 405.02273 184.5
[M+H-H2O]+ 349.05683 175.2
[M+HCOO]- 411.05777 192.9
[M+CH3COO]- 425.07342 209.4
[M+Na-2H]- 387.03424 184.6
[M]+ 366.05902 188.1
[M]- 366.06012 188.1
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

patents stripe