CID 125396375

1379779-19-7

Structural Information

Molecular Formula
C15H22N2O3S2
SMILES
CC1(C(=C(C(N1O)(C)C)C2=CN=CC=C2)CSS(=O)(=O)C)C
InChI
InChI=1S/C15H22N2O3S2/c1-14(2)12(10-21-22(5,19)20)13(15(3,4)17(14)18)11-7-6-8-16-9-11/h6-9,18H,10H2,1-5H3
InChIKey
PAGGFGGNBOGRTO-UHFFFAOYSA-N
Compound name
3-[1-hydroxy-2,2,5,5-tetramethyl-4-(methylsulfonylsulfanylmethyl)pyrrol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.10718 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.11446 172.3
[M+Na]+ 365.09640 182.6
[M-H]- 341.09990 175.5
[M+NH4]+ 360.14100 189.5
[M+K]+ 381.07034 177.6
[M+H-H2O]+ 325.10444 167.8
[M+HCOO]- 387.10538 180.6
[M+CH3COO]- 401.12103 205.0
[M+Na-2H]- 363.08185 173.7
[M]+ 342.10663 178.5
[M]- 342.10773 178.5
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.