CID 3017542

4-((2-furylmethyl)thio)-4-methylpentan-2-one

Structural Information

Molecular Formula
C11H16O2S
SMILES
CC(=O)CC(C)(C)SCC1=CC=CO1
InChI
InChI=1S/C11H16O2S/c1-9(12)7-11(2,3)14-8-10-5-4-6-13-10/h4-6H,7-8H2,1-3H3
InChIKey
NTTNPAOBBWQSPN-UHFFFAOYSA-N
Compound name
4-(furan-2-ylmethylsulfanyl)-4-methylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

212.0871 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.09438 149.1
[M+Na]+ 235.07632 156.4
[M-H]- 211.07982 153.5
[M+NH4]+ 230.12092 169.1
[M+K]+ 251.05026 155.6
[M+H-H2O]+ 195.08436 144.1
[M+HCOO]- 257.08530 165.9
[M+CH3COO]- 271.10095 185.5
[M+Na-2H]- 233.06177 151.1
[M]+ 212.08655 154.3
[M]- 212.08765 154.3
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