CID 3034579

Nsc 82169

Structural Information

Molecular Formula
C13H15NO3S
SMILES
C1COCCN1/C=C\2/CS(=O)(=O)C3=CC=CC=C23
InChI
InChI=1S/C13H15NO3S/c15-18(16)10-11(9-14-5-7-17-8-6-14)12-3-1-2-4-13(12)18/h1-4,9H,5-8,10H2/b11-9-
InChIKey
MMOKULXFFZJXIR-LUAWRHEFSA-N
Compound name
(3E)-3-(morpholin-4-ylmethylidene)-1-benzothiophene 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.07727 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.08455 156.3
[M+Na]+ 288.06649 164.8
[M-H]- 264.06999 163.1
[M+NH4]+ 283.11109 175.6
[M+K]+ 304.04043 161.9
[M+H-H2O]+ 248.07453 150.3
[M+HCOO]- 310.07547 170.2
[M+CH3COO]- 324.09112 168.5
[M+Na-2H]- 286.05194 159.4
[M]+ 265.07672 156.0
[M]- 265.07782 156.0
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.