CID 52280

2-pentylthiobenzothiazole

Structural Information

Molecular Formula

C₁₂H₁₅NS₂

SMILES

CCCCCSC1=NC2=CC=CC=C2S1

InChI

InChI=1S/C12H15NS2/c1-2-3-6-9-14-12-13-10-7-4-5-8-11(10)15-12/h4-5,7-8H,2-3,6,9H2,1H3

InChIKey

WVVKTTRATLBDGT-UHFFFAOYSA-N

Compound name

2-pentylsulfanyl-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 237.06459 Da
Monoisotopic Mass: 4.1
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]+	238.07187	148.1
[M+Na]+	260.05381	158.9
[M-H]-	236.05731	151.8
[M+NH4]+	255.09841	169.0
[M+K]+	276.02775	153.6
[M+H-H2O]+	220.06185	142.6
[M+HCOO]-	282.06279	162.1
[M+CH3COO]-	296.07844	161.2
[M+Na-2H]-	258.03926	150.2
[M]+	237.06404	154.5
[M]-	237.06514	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe