CID 3023939

94199-67-4

Structural Information

Molecular Formula
C9H12OS
SMILES
CC1=CC=C(S1)C(=O)C(C)C
InChI
InChI=1S/C9H12OS/c1-6(2)9(10)8-5-4-7(3)11-8/h4-6H,1-3H3
InChIKey
PFTMEBUEMCUIKK-UHFFFAOYSA-N
Compound name
2-methyl-1-(5-methylthiophen-2-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

168.06088 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.068156 136.1
[M+Na]+ 191.050098 144.5
[M-H]- 167.053604 140.4
[M+NH4]+ 186.094703 159.2
[M+K]+ 207.024038 142.8
[M+H-H2O]+ 151.058140 131.2
[M+HCOO]- 213.059081 154.4
[M+CH3COO]- 227.074731 179.3
[M+Na-2H]- 189.035546 135.5
[M]+ 168.06033142 138.9
[M]- 168.06142858 138.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe