CID 4340811

4-(4-bromophenyl)-2-[(4-methylphenyl)sulfanyl]-4-oxobutanoic acid

Structural Information

Molecular Formula
C17H15BrO3S
SMILES
CC1=CC=C(C=C1)SC(CC(=O)C2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C17H15BrO3S/c1-11-2-8-14(9-3-11)22-16(17(20)21)10-15(19)12-4-6-13(18)7-5-12/h2-9,16H,10H2,1H3,(H,20,21)
InChIKey
AYMBZVKWIIAWAP-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.99252 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.99980 171.1
[M+Na]+ 400.98174 180.2
[M-H]- 376.98524 178.7
[M+NH4]+ 396.02634 186.4
[M+K]+ 416.95568 167.6
[M+H-H2O]+ 360.98978 170.1
[M+HCOO]- 422.99072 183.8
[M+CH3COO]- 437.00637 210.0
[M+Na-2H]- 398.96719 171.7
[M]+ 377.99197 191.9
[M]- 377.99307 191.9
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.