CID 371744

Nsc646187

Structural Information

Molecular Formula
C15H18OS
SMILES
CC(=CC1CC(=O)C1(C)SC2=CC=CC=C2)C
InChI
InChI=1S/C15H18OS/c1-11(2)9-12-10-14(16)15(12,3)17-13-7-5-4-6-8-13/h4-9,12H,10H2,1-3H3
InChIKey
NQSBNNWHZPHDBL-UHFFFAOYSA-N
Compound name
2-methyl-3-(2-methylprop-1-enyl)-2-phenylsulfanylcyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.10783 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.11511 153.1
[M+Na]+ 269.09705 158.8
[M-H]- 245.10055 159.4
[M+NH4]+ 264.14165 166.5
[M+K]+ 285.07099 157.8
[M+H-H2O]+ 229.10509 142.0
[M+HCOO]- 291.10603 168.1
[M+CH3COO]- 305.12168 196.5
[M+Na-2H]- 267.08250 153.4
[M]+ 246.10728 163.3
[M]- 246.10838 163.3
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

No patent data available for this compound.