CID 2820951

Hms1441j21

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₄S

SMILES

CCCS(=O)(=O)/C(=C/NC1=CC2=C(C=C1)OCCO2)/C#N

InChI

InChI=1S/C14H16N2O4S/c1-2-7-21(17,18)12(9-15)10-16-11-3-4-13-14(8-11)20-6-5-19-13/h3-4,8,10,16H,2,5-7H2,1H3/b12-10+

InChIKey

XDJJHQYDZOSLPT-ZRDIBKRKSA-N

Compound name

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-propylsulfonylprop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 308.08307 Da
Monoisotopic Mass: 2.4
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]+	309.090346	174.4
[M+Na]+	331.072288	182.6
[M-H]-	307.075794	178.7
[M+NH4]+	326.116893	186.2
[M+K]+	347.046228	180.1
[M+H-H2O]+	291.080330	161.3
[M+HCOO]-	353.081271	184.5
[M+CH3COO]-	367.096921	212.5
[M+Na-2H]-	329.057736	179.0
[M]+	308.08252142	171.9
[M]-	308.08361858	171.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.