CID 131704309

Db08456

Structural Information

Molecular Formula
C16H23NO3S2
SMILES
CC1(C(=C(C(N1O)(C)C)C2=CC=CC=C2)CSS(=O)(=O)C)C
InChI
InChI=1S/C16H23NO3S2/c1-15(2)13(11-21-22(5,19)20)14(16(3,4)17(15)18)12-9-7-6-8-10-12/h6-10,18H,11H2,1-5H3
InChIKey
ZXJJZPNUOZSZBU-UHFFFAOYSA-N
Compound name
1-hydroxy-2,2,5,5-tetramethyl-3-(methylsulfonylsulfanylmethyl)-4-phenylpyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.11194 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.11922 172.7
[M+Na]+ 364.10116 182.6
[M-H]- 340.10466 177.0
[M+NH4]+ 359.14576 191.3
[M+K]+ 380.07510 177.4
[M+H-H2O]+ 324.10920 168.7
[M+HCOO]- 386.11014 181.8
[M+CH3COO]- 400.12579 205.2
[M+Na-2H]- 362.08661 173.9
[M]+ 341.11139 178.8
[M]- 341.11249 178.8
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

No patent data available for this compound.