CID 118871455

2p6t8sd99l

Structural Information

Molecular Formula

C₁₇H₁₅NOS₂

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC3=CN=CS3

InChI

InChI=1S/C17H15NOS2/c19-21(12-16-11-18-13-20-16)17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-11,13,17H,12H2

InChIKey

VBBBWHDWYLUSEL-UHFFFAOYSA-N

Compound name

5-(benzhydrylsulfinylmethyl)-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 9
Patents: 313.0595 Da
Monoisotopic Mass: 3.3
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]+	314.06678	170.1
[M+Na]+	336.04872	177.9
[M-H]-	312.05222	178.5
[M+NH4]+	331.09332	185.5
[M+K]+	352.02266	171.8
[M+H-H2O]+	296.05676	162.6
[M+HCOO]-	358.05770	182.7
[M+CH3COO]-	372.07335	181.1
[M+Na-2H]-	334.03417	169.5
[M]+	313.05895	172.1
[M]-	313.06005	172.1

Literature stripe

literature stripe

Patent stripe

patents stripe