CID 74530

3-ethylthiophene

Structural Information

Molecular Formula
C6H8S
SMILES
CCC1=CSC=C1
InChI
InChI=1S/C6H8S/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3
InChIKey
SLDBAXYJAIRQMX-UHFFFAOYSA-N
Compound name
3-ethylthiophene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

6059
Patents

112.03467 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.04195 119.6
[M+Na]+ 135.02389 128.9
[M-H]- 111.02739 124.0
[M+NH4]+ 130.06849 145.0
[M+K]+ 150.99783 127.4
[M+H-H2O]+ 95.031930 115.1
[M+HCOO]- 157.03287 140.7
[M+CH3COO]- 171.04852 166.6
[M+Na-2H]- 133.00934 123.4
[M]+ 112.03412 121.5
[M]- 112.03522 121.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe