CID 4616898

67229-93-0

Structural Information

Molecular Formula

C₁₅H₁₀N₂OS

SMILES

CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=C=O

InChI

InChI=1S/C15H10N2OS/c1-10-2-7-13-14(8-10)19-15(17-13)11-3-5-12(6-4-11)16-9-18/h2-8H,1H3

InChIKey

DKMGYFQSCKPSEQ-UHFFFAOYSA-N

Compound name

2-(4-isocyanatophenyl)-6-methyl-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 266.0514 Da
Monoisotopic Mass: 5.4
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]+	267.05868	158.0
[M+Na]+	289.04062	174.0
[M+NH4]+	284.08522	167.8
[M+K]+	305.01456	164.6
[M-H]-	265.04412	163.9
[M+Na-2H]-	287.02607	167.6
[M]+	266.05085	162.6
[M]-	266.05195	162.6

Literature stripe

literature stripe

Patent stripe

patents stripe