CID 41954

Ethanone, 1-(4-(methylsulfonyl)phenyl)-2-(4-morpholinyl)-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C13H17NO4S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C(=O)CN2CCOCC2
InChI
InChI=1S/C13H17NO4S/c1-19(16,17)12-4-2-11(3-5-12)13(15)10-14-6-8-18-9-7-14/h2-5H,6-10H2,1H3
InChIKey
WPVWXGFZOOMIKW-UHFFFAOYSA-N
Compound name
1-(4-methylsulfonylphenyl)-2-morpholin-4-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.08783 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.095106 161.4
[M+Na]+ 306.077048 167.2
[M-H]- 282.080554 166.8
[M+NH4]+ 301.121653 174.5
[M+K]+ 322.050988 165.5
[M+H-H2O]+ 266.085090 154.0
[M+HCOO]- 328.086031 173.6
[M+CH3COO]- 342.101681 194.8
[M+Na-2H]- 304.062496 164.3
[M]+ 283.08728142 162.1
[M]- 283.08837858 162.1
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.