CID 3664287

477334-22-8

Structural Information

Molecular Formula
C16H15BrOS
SMILES
CC1=CC=C(C=C1)C(=O)CCSC2=CC=C(C=C2)Br
InChI
InChI=1S/C16H15BrOS/c1-12-2-4-13(5-3-12)16(18)10-11-19-15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3
InChIKey
HANTXTKWNNDHPG-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.0027 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.00998 160.8
[M+Na]+ 356.99192 171.8
[M-H]- 332.99542 170.1
[M+NH4]+ 352.03652 179.2
[M+K]+ 372.96586 158.8
[M+H-H2O]+ 316.99996 160.2
[M+HCOO]- 379.00090 176.8
[M+CH3COO]- 393.01655 204.9
[M+Na-2H]- 354.97737 164.2
[M]+ 334.00215 182.3
[M]- 334.00325 182.3
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.