CID 5715586

Ccg-51508

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₃S

SMILES

CN(C)/C=C/C(=O)C1=C(C=CC(=C1)[N+](=O)[O-])SC

InChI

InChI=1S/C12H14N2O3S/c1-13(2)7-6-11(15)10-8-9(14(16)17)4-5-12(10)18-3/h4-8H,1-3H3/b7-6+

InChIKey

GTXWDKVITOKHAE-VOTSOKGWSA-N

Compound name

(E)-3-(dimethylamino)-1-(2-methylsulfanyl-5-nitrophenyl)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 266.0725 Da
Monoisotopic Mass: 2.3
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]+	267.079776	158.1
[M+Na]+	289.061718	163.9
[M-H]-	265.065224	163.1
[M+NH4]+	284.106323	174.6
[M+K]+	305.035658	157.4
[M+H-H2O]+	249.069760	155.5
[M+HCOO]-	311.070701	178.2
[M+CH3COO]-	325.086351	196.1
[M+Na-2H]-	287.047166	160.0
[M]+	266.07195142	159.9
[M]-	266.07304858	159.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.