CID 3044809

57734-75-5

Structural Information

Molecular Formula

C₁₆H₁₉NOS₂

SMILES

C1CN2CCC1C(C2)C(C3=CC=CS3)(C4=CC=CS4)O

InChI

InChI=1S/C16H19NOS2/c18-16(14-3-1-9-19-14,15-4-2-10-20-15)13-11-17-7-5-12(13)6-8-17/h1-4,9-10,12-13,18H,5-8,11H2

InChIKey

CTYCSOSPTSAGHP-UHFFFAOYSA-N

Compound name

1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 3
Patents: 305.09082 Da
Monoisotopic Mass: 2.8
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]+	306.09810	164.7
[M+Na]+	328.08004	171.0
[M-H]-	304.08354	165.5
[M+NH4]+	323.12464	186.9
[M+K]+	344.05398	167.6
[M+H-H2O]+	288.08808	162.5
[M+HCOO]-	350.08902	168.1
[M+CH3COO]-	364.10467	174.4
[M+Na-2H]-	326.06549	170.8
[M]+	305.09027	170.0
[M]-	305.09137	170.0

Literature stripe

literature stripe

Patent stripe

patents stripe