CID 10668

Dimethylthiambutene

Structural Information

Molecular Formula

C₁₄H₁₇NS₂

SMILES

CC(C=C(C1=CC=CS1)C2=CC=CS2)N(C)C

InChI

InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3

InChIKey

CANBGVXYBPOLRR-UHFFFAOYSA-N

Compound name

N,N-dimethyl-4,4-dithiophen-2-ylbut-3-en-2-amine

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 0
References: 7733
Patents: 263.08023 Da
Monoisotopic Mass: 4.1
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]+	264.087506	163.9
[M+Na]+	286.069448	172.0
[M-H]-	262.072954	172.7
[M+NH4]+	281.114053	185.4
[M+K]+	302.043388	168.5
[M+H-H2O]+	246.077490	157.8
[M+HCOO]-	308.078431	180.1
[M+CH3COO]-	322.094081	198.8
[M+Na-2H]-	284.054896	160.4
[M]+	263.07968142	168.5
[M]-	263.08077858	168.5

Literature stripe

literature stripe

Patent stripe

patents stripe