CID 43598

61295-41-8

Structural Information

Molecular Formula
C12H18O2S
SMILES
CCCC(=O)C(CC)SC1=C(OC=C1)C
InChI
InChI=1S/C12H18O2S/c1-4-6-10(13)11(5-2)15-12-7-8-14-9(12)3/h7-8,11H,4-6H2,1-3H3
InChIKey
GFRRQSASJZMMJC-UHFFFAOYSA-N
Compound name
3-(2-methylfuran-3-yl)sulfanylheptan-4-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

57
Patents

226.10275 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.11003 153.4
[M+Na]+ 249.09197 160.5
[M-H]- 225.09547 157.8
[M+NH4]+ 244.13657 172.9
[M+K]+ 265.06591 159.4
[M+H-H2O]+ 209.10001 148.0
[M+HCOO]- 271.10095 170.2
[M+CH3COO]- 285.11660 190.1
[M+Na-2H]- 247.07742 152.3
[M]+ 226.10220 159.2
[M]- 226.10330 159.2
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