CID 8030

Thiophene

Structural Information

Molecular Formula

SMILES

C1=CSC=C1

InChI

InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H

InChIKey

YTPLMLYBLZKORZ-UHFFFAOYSA-N

Compound name

thiophene

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 19492
References: 234035
Patents: 84.00337 Da
Monoisotopic Mass: 1.8
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]+	85.010646	111.2
[M+Na]+	106.992588	120.5
[M-H]-	82.996094	115.6
[M+NH4]+	102.037193	137.4
[M+K]+	122.966528	119.6
[M+H-H2O]+	67.000630	106.8
[M+HCOO]-	129.001571	132.9
[M+CH3COO]-	143.017221	159.6
[M+Na-2H]-	104.978036	116.7
[M]+	84.00282142	112.1
[M]-	84.00391858	112.1

Literature stripe

literature stripe

Patent stripe

patents stripe