CID 62183

2,6-dimethyl-3-((2-methyl-3-furyl)thio)-4-heptanone

Structural Information

Molecular Formula
C14H22O2S
SMILES
CC1=C(C=CO1)SC(C(C)C)C(=O)CC(C)C
InChI
InChI=1S/C14H22O2S/c1-9(2)8-12(15)14(10(3)4)17-13-6-7-16-11(13)5/h6-7,9-10,14H,8H2,1-5H3
InChIKey
PFFLSEMCPNTWOY-UHFFFAOYSA-N
Compound name
2,6-dimethyl-3-(2-methylfuran-3-yl)sulfanylheptan-4-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

39
Patents

254.13405 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.14133 162.9
[M+Na]+ 277.12327 168.4
[M-H]- 253.12677 167.1
[M+NH4]+ 272.16787 181.1
[M+K]+ 293.09721 167.9
[M+H-H2O]+ 237.13131 157.3
[M+HCOO]- 299.13225 176.9
[M+CH3COO]- 313.14790 197.9
[M+Na-2H]- 275.10872 158.6
[M]+ 254.13350 168.2
[M]- 254.13460 168.2
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