CID 11126

2-methylthiophene

Structural Information

Molecular Formula

SMILES

CC1=CC=CS1

InChI

InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3

InChIKey

XQQBUAPQHNYYRS-UHFFFAOYSA-N

Compound name

2-methylthiophene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 30
References: 42907
Patents: 98.01902 Da
Monoisotopic Mass: 2.3
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]+	99.026296	115.0
[M+Na]+	121.008238	124.7
[M-H]-	97.011744	119.6
[M+NH4]+	116.052843	141.0
[M+K]+	136.982178	123.5
[M+H-H2O]+	81.016280	110.7
[M+HCOO]-	143.017221	136.4
[M+CH3COO]-	157.032871	163.6
[M+Na-2H]-	118.993686	119.4
[M]+	98.01847142	116.6
[M]-	98.01956858	116.6

Literature stripe

literature stripe

Patent stripe

patents stripe