CID 62182

4-((2-methyl-3-furyl)thio)-5-nonanone

Structural Information

Molecular Formula
C14H22O2S
SMILES
CCCCC(=O)C(CCC)SC1=C(OC=C1)C
InChI
InChI=1S/C14H22O2S/c1-4-6-8-12(15)14(7-5-2)17-13-9-10-16-11(13)3/h9-10,14H,4-8H2,1-3H3
InChIKey
PEYZZTQOVLTVHN-UHFFFAOYSA-N
Compound name
4-(2-methylfuran-3-yl)sulfanylnonan-5-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

48
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 162.6
[M+Na]+ 277.12327 168.8
[M-H]- 253.12677 166.6
[M+NH4]+ 272.16787 181.0
[M+K]+ 293.09721 167.3
[M+H-H2O]+ 237.13131 156.8
[M+HCOO]- 299.13225 178.8
[M+CH3COO]- 313.14790 196.1
[M+Na-2H]- 275.10872 160.5
[M]+ 254.13350 169.2
[M]- 254.13460 169.2
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