CID 3051698

Brn 0802528

Structural Information

Molecular Formula

C₁₂H₁₀N₂S₃

SMILES

CCSC1=NC(=CS1)C2=NC3=CC=CC=C3S2

InChI

InChI=1S/C12H10N2S3/c1-2-15-12-14-9(7-16-12)11-13-8-5-3-4-6-10(8)17-11/h3-7H,2H2,1H3

InChIKey

QKIQSOOKMVCTPF-UHFFFAOYSA-N

Compound name

2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 278.0006 Da
Monoisotopic Mass: 4.3
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]+	279.00788	155.7
[M+Na]+	300.98982	170.3
[M-H]-	276.99332	162.1
[M+NH4]+	296.03442	175.9
[M+K]+	316.96376	163.7
[M+H-H2O]+	260.99786	151.5
[M+HCOO]-	322.99880	165.9
[M+CH3COO]-	337.01445	169.0
[M+Na-2H]-	298.97527	155.6
[M]+	278.00005	161.8
[M]-	278.00115	161.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe