CID 10537012

1-[4-(methylsulfanyl)phenyl]-1,4-pentanedione

Structural Information

Molecular Formula
C12H14O2S
SMILES
CC(=O)CCC(=O)C1=CC=C(C=C1)SC
InChI
InChI=1S/C12H14O2S/c1-9(13)3-8-12(14)10-4-6-11(15-2)7-5-10/h4-7H,3,8H2,1-2H3
InChIKey
HSJZPSYCLXIRPN-UHFFFAOYSA-N
Compound name
1-(4-methylsulfanylphenyl)pentane-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

222.07146 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.07874 148.2
[M+Na]+ 245.06068 155.3
[M-H]- 221.06418 152.0
[M+NH4]+ 240.10528 167.1
[M+K]+ 261.03462 152.5
[M+H-H2O]+ 205.06872 142.2
[M+HCOO]- 267.06966 165.3
[M+CH3COO]- 281.08531 189.3
[M+Na-2H]- 243.04613 148.7
[M]+ 222.07091 152.0
[M]- 222.07201 152.0
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