CID 11171208

3-methyl-1-(thiophen-2-yl)butan-1-one

Structural Information

Molecular Formula
C9H12OS
SMILES
CC(C)CC(=O)C1=CC=CS1
InChI
InChI=1S/C9H12OS/c1-7(2)6-8(10)9-4-3-5-11-9/h3-5,7H,6H2,1-2H3
InChIKey
HPNIWPZCGICRIJ-UHFFFAOYSA-N
Compound name
3-methyl-1-thiophen-2-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

168.06088 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.068156 137.3
[M+Na]+ 191.050098 144.8
[M-H]- 167.053604 141.3
[M+NH4]+ 186.094703 160.2
[M+K]+ 207.024038 143.2
[M+H-H2O]+ 151.058140 132.1
[M+HCOO]- 213.059081 155.6
[M+CH3COO]- 227.074731 178.2
[M+Na-2H]- 189.035546 137.3
[M]+ 168.06033142 139.8
[M]- 168.06142858 139.8
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