CID 520753

3,4-diethylthiophene

Structural Information

Molecular Formula
C8H12S
SMILES
CCC1=CSC=C1CC
InChI
InChI=1S/C8H12S/c1-3-7-5-9-6-8(7)4-2/h5-6H,3-4H2,1-2H3
InChIKey
KWMRVTDUWMBHRV-UHFFFAOYSA-N
Compound name
3,4-diethylthiophene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

605
Patents

140.06598 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.07326 127.9
[M+Na]+ 163.05520 137.2
[M-H]- 139.05870 132.3
[M+NH4]+ 158.09980 152.5
[M+K]+ 179.02914 135.1
[M+H-H2O]+ 123.06324 123.2
[M+HCOO]- 185.06418 148.3
[M+CH3COO]- 199.07983 173.7
[M+Na-2H]- 161.04065 130.1
[M]+ 140.06543 130.9
[M]- 140.06653 130.9
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