CID 6187429

Methylthiophenone

Structural Information

Molecular Formula
C5H6OS
SMILES
CC1=CC=CS1=O
InChI
InChI=1S/C5H6OS/c1-5-3-2-4-7(5)6/h2-4H,1H3
InChIKey
XDLZGEOIKKECCA-UHFFFAOYSA-N
Compound name
2-methylthiophene 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

114.01394 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.021216 117.4
[M+Na]+ 137.003158 128.2
[M-H]- 113.006664 122.4
[M+NH4]+ 132.047763 143.0
[M+K]+ 152.977098 126.7
[M+H-H2O]+ 97.011200 113.2
[M+HCOO]- 159.012141 139.2
[M+CH3COO]- 173.027791 165.7
[M+Na-2H]- 134.988606 121.2
[M]+ 114.01339142 120.1
[M]- 114.01448858 120.1
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