CID 708647

361183-58-6

Structural Information

Molecular Formula

C₁₈H₁₂N₂OS

SMILES

C1=CC=C2C(=C1)C=CC=C2C(=O)NC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C18H12N2OS/c21-17(14-9-5-7-12-6-1-2-8-13(12)14)20-18-19-15-10-3-4-11-16(15)22-18/h1-11H,(H,19,20,21)

InChIKey

BYQDINPOEPAMNO-UHFFFAOYSA-N

Compound name

N-(1,3-benzothiazol-2-yl)naphthalene-1-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 304.06705 Da
Monoisotopic Mass: 4.8
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]+	305.07433	166.4
[M+Na]+	327.05627	176.7
[M-H]-	303.05977	174.5
[M+NH4]+	322.10087	184.2
[M+K]+	343.03021	170.3
[M+H-H2O]+	287.06431	159.0
[M+HCOO]-	349.06525	185.6
[M+CH3COO]-	363.08090	178.8
[M+Na-2H]-	325.04172	172.4
[M]+	304.06650	170.0
[M]-	304.06760	170.0

Literature stripe

literature stripe

Patent stripe

patents stripe