CID 859628

304018-04-0

Structural Information

Molecular Formula

C₁₄H₁₂ClNOS

SMILES

C1CC2=C(C1)SC(=C2C(=O)C3=CC=C(C=C3)Cl)N

InChI

InChI=1S/C14H12ClNOS/c15-9-6-4-8(5-7-9)13(17)12-10-2-1-3-11(10)18-14(12)16/h4-7H,1-3,16H2

InChIKey

ZXCMGFVABPBNBQ-UHFFFAOYSA-N

Compound name

(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(4-chlorophenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 16
Patents: 277.0328 Da
Monoisotopic Mass: 4.5
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]+	278.04008	160.1
[M+Na]+	300.02202	172.0
[M+NH4]+	295.06662	170.2
[M+K]+	315.99596	166.0
[M-H]-	276.02552	164.7
[M+Na-2H]-	298.00747	165.6
[M]+	277.03225	163.8
[M]-	277.03335	163.8

Literature stripe

literature stripe

Patent stripe

patents stripe