CID 859626

436093-35-5

Structural Information

Molecular Formula

C₁₂H₁₁NOS

SMILES

CC1=CC=C(C=C1)C(=O)C2=C(SC=C2)N

InChI

InChI=1S/C12H11NOS/c1-8-2-4-9(5-3-8)11(14)10-6-7-15-12(10)13/h2-7H,13H2,1H3

InChIKey

UWIVAEMDLQKOIY-UHFFFAOYSA-N

Compound name

(2-aminothiophen-3-yl)-(4-methylphenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 217.05614 Da
Monoisotopic Mass: 3.5
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]+	218.06342	147.2
[M+Na]+	240.04536	159.4
[M+NH4]+	235.08996	156.6
[M+K]+	256.01930	152.6
[M-H]-	216.04886	151.9
[M+Na-2H]-	238.03081	154.6
[M]+	217.05559	150.7
[M]-	217.05669	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe