CID 6450619

114485-82-4

Structural Information

Molecular Formula

C₁₅H₁₉NO₄S

SMILES

CC(C)OC1CCC(=O)N1S(=O)(=O)/C=C/C2=CC=CC=C2

InChI

InChI=1S/C15H19NO4S/c1-12(2)20-15-9-8-14(17)16(15)21(18,19)11-10-13-6-4-3-5-7-13/h3-7,10-12,15H,8-9H2,1-2H3/b11-10+

InChIKey

XNSAJUNQAHRZLI-ZHACJKMWSA-N

Compound name

1-[(E)-2-phenylethenyl]sulfonyl-5-propan-2-yloxypyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 309.1035 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	310.110776	171.5
[M+Na]+	332.092718	178.5
[M-H]-	308.096224	176.9
[M+NH4]+	327.137323	187.2
[M+K]+	348.066658	175.0
[M+H-H2O]+	292.100760	164.9
[M+HCOO]-	354.101701	186.2
[M+CH3COO]-	368.117351	199.8
[M+Na-2H]-	330.078166	170.5
[M]+	309.10295142	174.4
[M]-	309.10404858	174.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe