CID 139139

10381-70-1

Structural Information

Molecular Formula
C14H14OS
SMILES
CC1=CC=C(C=C1)S(=O)CC2=CC=CC=C2
InChI
InChI=1S/C14H14OS/c1-12-7-9-14(10-8-12)16(15)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKey
HRDMFVNVGVXJQA-UHFFFAOYSA-N
Compound name
1-benzylsulfinyl-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

230.07654 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.08382 149.0
[M+Na]+ 253.06576 157.0
[M-H]- 229.06926 156.0
[M+NH4]+ 248.11036 167.5
[M+K]+ 269.03970 152.5
[M+H-H2O]+ 213.07380 142.1
[M+HCOO]- 275.07474 167.7
[M+CH3COO]- 289.09039 189.1
[M+Na-2H]- 251.05121 152.2
[M]+ 230.07599 150.9
[M]- 230.07709 150.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe