CID 461518

Chembl346858

Structural Information

Molecular Formula

C₁₄H₁₃NO₂S₂

SMILES

COC1=CC2=C(C=C1)[S@](=O)N(S2)CC3=CC=CC=C3

InChI

InChI=1S/C14H13NO2S2/c1-17-12-7-8-14-13(9-12)18-15(19(14)16)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3/t19-/m0/s1

InChIKey

RLELVGUFCUWHPU-IBGZPJMESA-N

Compound name

(1S)-2-benzyl-5-methoxy-1lambda4,3,2-benzodithiazole 1-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 291.03876 Da
Monoisotopic Mass: 3.1
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]+	292.04604	161.4
[M+Na]+	314.02798	172.2
[M-H]-	290.03148	168.2
[M+NH4]+	309.07258	179.8
[M+K]+	330.00192	166.7
[M+H-H2O]+	274.03602	155.5
[M+HCOO]-	336.03696	174.2
[M+CH3COO]-	350.05261	173.8
[M+Na-2H]-	312.01343	162.4
[M]+	291.03821	166.2
[M]-	291.03931	166.2

Literature stripe

literature stripe

Patent stripe

patents stripe