CID 12024

3-methylthiophene

Structural Information

Molecular Formula
C5H6S
SMILES
CC1=CSC=C1
InChI
InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3
InChIKey
QENGPZGAWFQWCZ-UHFFFAOYSA-N
Compound name
3-methylthiophene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

69
References

32979
Patents

98.01902 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.026296 116.3
[M+Na]+ 121.00824 128.5
[M+NH4]+ 116.05284 127.2
[M+K]+ 136.98218 121.5
[M-H]- 97.011744 119.3
[M+Na-2H]- 118.99369 123.1
[M]+ 98.018471 119.4
[M]- 98.019569 119.4
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