CID 2739574

Maybridge3_006070

Structural Information

Molecular Formula

C₁₅H₁₅NO₃S

SMILES

CC(C)(C)S(=O)(=O)C(=CC1=CC2=CC=CC=C2O1)C#N

InChI

InChI=1S/C15H15NO3S/c1-15(2,3)20(17,18)13(10-16)9-12-8-11-6-4-5-7-14(11)19-12/h4-9H,1-3H3

InChIKey

JLRKGFSDQUJOOA-UHFFFAOYSA-N

Compound name

3-(1-benzofuran-2-yl)-2-tert-butylsulfonylprop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 289.07727 Da
Monoisotopic Mass: 2.9
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]+	290.084546	180.6
[M+Na]+	312.066488	192.6
[M-H]-	288.069994	186.0
[M+NH4]+	307.111093	196.9
[M+K]+	328.040428	188.5
[M+H-H2O]+	272.074530	168.9
[M+HCOO]-	334.075471	193.2
[M+CH3COO]-	348.091121	207.1
[M+Na-2H]-	310.051936	183.7
[M]+	289.07672142	181.3
[M]-	289.07781858	181.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.