CID 2435387

56071-71-7

Structural Information

Molecular Formula

C₁₅H₁₁NOS

SMILES

C1=CC=C(C=C1)C(=O)CC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C15H11NOS/c17-13(11-6-2-1-3-7-11)10-15-16-12-8-4-5-9-14(12)18-15/h1-9H,10H2

InChIKey

WOBXNQIHAIRCIN-UHFFFAOYSA-N

Compound name

2-(1,3-benzothiazol-2-yl)-1-phenylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 30
Patents: 253.05614 Da
Monoisotopic Mass: 3.7
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]+	254.063416	155.0
[M+Na]+	276.045358	165.4
[M-H]-	252.048864	162.3
[M+NH4]+	271.089963	174.2
[M+K]+	292.019298	160.2
[M+H-H2O]+	236.053400	148.1
[M+HCOO]-	298.054341	174.5
[M+CH3COO]-	312.069991	168.4
[M+Na-2H]-	274.030806	159.1
[M]+	253.05559142	159.1
[M]-	253.05668858	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe