CID 461486

Chembl153016

Structural Information

Molecular Formula

C₂₂H₃₇NOS₂

SMILES

CCCCCCCCCCCCCCCCN1SC2=CC=CC=C2S1=O

InChI

InChI=1S/C22H37NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-25-21-18-15-16-19-22(21)26(23)24/h15-16,18-19H,2-14,17,20H2,1H3

InChIKey

MKBVTMIOHXICES-UHFFFAOYSA-N

Compound name

2-hexadecyl-1lambda4,3,2-benzodithiazole 1-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 395.23166 Da
Monoisotopic Mass: 9.4
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]+	396.23894	195.3
[M+Na]+	418.22088	200.1
[M-H]-	394.22438	196.2
[M+NH4]+	413.26548	209.5
[M+K]+	434.19482	192.8
[M+H-H2O]+	378.22892	187.9
[M+HCOO]-	440.22986	203.4
[M+CH3COO]-	454.24551	221.6
[M+Na-2H]-	416.20633	190.7
[M]+	395.23111	203.3
[M]-	395.23221	203.3

Literature stripe

literature stripe

Patent stripe

patents stripe