CID 37775

2-phenyl-5-acetylbenzothiazole

Structural Information

Molecular Formula

C₁₅H₁₁NOS

SMILES

CC(=O)C1=CC2=C(C=C1)SC(=N2)C3=CC=CC=C3

InChI

InChI=1S/C15H11NOS/c1-10(17)12-7-8-14-13(9-12)16-15(18-14)11-5-3-2-4-6-11/h2-9H,1H3

InChIKey

VMFVHQCMVQSENS-UHFFFAOYSA-N

Compound name

1-(2-phenyl-1,3-benzothiazol-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 253.05614 Da
Monoisotopic Mass: 3.9
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	154.9
[M+Na]+	276.045358	166.1
[M-H]-	252.048864	162.5
[M+NH4]+	271.089963	174.4
[M+K]+	292.019298	160.9
[M+H-H2O]+	236.053400	148.2
[M+HCOO]-	298.054341	174.3
[M+CH3COO]-	312.069991	168.6
[M+Na-2H]-	274.030806	158.3
[M]+	253.05559142	159.4
[M]-	253.05668858	159.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe