CID 461497

Chembl152205

Structural Information

Molecular Formula

C₁₄H₂₁NOS₂

SMILES

CC(C)(C)CC(C)(C)N1SC2=CC=CC=C2[S@]1=O

InChI

InChI=1S/C14H21NOS2/c1-13(2,3)10-14(4,5)15-17-11-8-6-7-9-12(11)18(15)16/h6-9H,10H2,1-5H3/t18-/m1/s1

InChIKey

ULJNUCYGCMGYTC-GOSISDBHSA-N

Compound name

(1R)-2-(2,4,4-trimethylpentan-2-yl)-1lambda4,3,2-benzodithiazole 1-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 283.10645 Da
Monoisotopic Mass: 4.4
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]+	284.11373	166.7
[M+Na]+	306.09567	175.7
[M-H]-	282.09917	169.9
[M+NH4]+	301.14027	185.8
[M+K]+	322.06961	171.3
[M+H-H2O]+	266.10371	162.0
[M+HCOO]-	328.10465	174.5
[M+CH3COO]-	342.12030	198.6
[M+Na-2H]-	304.08112	167.6
[M]+	283.10590	171.1
[M]-	283.10700	171.1

Literature stripe

literature stripe

Patent stripe

patents stripe