CID 4122511

882749-14-6

Structural Information

Molecular Formula
C21H25BrOS
SMILES
CC1=C(C(=C(C(=C1C)C)CSCCC(=O)C2=CC=C(C=C2)Br)C)C
InChI
InChI=1S/C21H25BrOS/c1-13-14(2)16(4)20(17(5)15(13)3)12-24-11-10-21(23)18-6-8-19(22)9-7-18/h6-9H,10-12H2,1-5H3
InChIKey
BRTKSSGZJNJXQN-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.08096 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.08824 179.6
[M+Na]+ 427.07018 191.5
[M-H]- 403.07368 189.2
[M+NH4]+ 422.11478 196.3
[M+K]+ 443.04412 177.5
[M+H-H2O]+ 387.07822 178.4
[M+HCOO]- 449.07916 193.7
[M+CH3COO]- 463.09481 223.1
[M+Na-2H]- 425.05563 178.1
[M]+ 404.08041 204.0
[M]- 404.08151 204.0
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

No patent data available for this compound.