CID 6450623

114485-86-8

Structural Information

Molecular Formula
C17H23NO4S
SMILES
CCCCCOC1CCC(=O)N1S(=O)(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C17H23NO4S/c1-2-3-7-13-22-17-11-10-16(19)18(17)23(20,21)14-12-15-8-5-4-6-9-15/h4-6,8-9,12,14,17H,2-3,7,10-11,13H2,1H3/b14-12+
InChIKey
XYPQOINYDUCKGS-WYMLVPIESA-N
Compound name
5-pentoxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.13477 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.142046 180.6
[M+Na]+ 360.123988 187.0
[M-H]- 336.127494 185.5
[M+NH4]+ 355.168593 195.2
[M+K]+ 376.097928 182.5
[M+H-H2O]+ 320.132030 173.3
[M+HCOO]- 382.132971 195.6
[M+CH3COO]- 396.148621 204.9
[M+Na-2H]- 358.109436 179.5
[M]+ 337.13422142 184.7
[M]- 337.13531858 184.7
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.