CID 12514

2,5-dimethylthiophene

Structural Information

Molecular Formula
C6H8S
SMILES
CC1=CC=C(S1)C
InChI
InChI=1S/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H3
InChIKey
GWQOOADXMVQEFT-UHFFFAOYSA-N
Compound name
2,5-dimethylthiophene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

12
References

7634
Patents

112.03467 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.04195 118.7
[M+Na]+ 135.02389 128.9
[M-H]- 111.02739 123.5
[M+NH4]+ 130.06849 144.5
[M+K]+ 150.99783 127.4
[M+H-H2O]+ 95.031930 114.5
[M+HCOO]- 157.03287 139.7
[M+CH3COO]- 171.04852 167.6
[M+Na-2H]- 133.00934 122.0
[M]+ 112.03412 121.0
[M]- 112.03522 121.0
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