CID 6450716

Brn 4429550

Structural Information

Molecular Formula

C₁₁H₁₁NO₃S

SMILES

CCOC(=S)/C=C/C1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C11H11NO3S/c1-2-15-11(16)8-5-9-3-6-10(7-4-9)12(13)14/h3-8H,2H2,1H3/b8-5+

InChIKey

FRDZOKGZHZASRW-VMPITWQZSA-N

Compound name

O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 237.04596 Da
Monoisotopic Mass: 3.0
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]+	238.053236	151.3
[M+Na]+	260.035178	157.7
[M-H]-	236.038684	154.9
[M+NH4]+	255.079783	168.6
[M+K]+	276.009118	150.1
[M+H-H2O]+	220.043220	149.4
[M+HCOO]-	282.044161	170.5
[M+CH3COO]-	296.059811	183.1
[M+Na-2H]-	258.020626	154.3
[M]+	237.04541142	151.9
[M]-	237.04650858	151.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.