CID 23455355

1-(4-bromo-2,3,5,6-tetramethylphenyl)-2-chloroethan-1-one

Structural Information

Molecular Formula
C12H14BrClO
SMILES
CC1=C(C(=C(C(=C1C(=O)CCl)C)C)Br)C
InChI
InChI=1S/C12H14BrClO/c1-6-8(3)12(13)9(4)7(2)11(6)10(15)5-14/h5H2,1-4H3
InChIKey
ZATCHRRPCPVPMJ-UHFFFAOYSA-N
Compound name
1-(4-bromo-2,3,5,6-tetramethylphenyl)-2-chloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

287.99167 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.99895 151.2
[M+Na]+ 310.98089 165.9
[M-H]- 286.98439 158.4
[M+NH4]+ 306.02549 172.8
[M+K]+ 326.95483 152.6
[M+H-H2O]+ 270.98893 152.6
[M+HCOO]- 332.98987 167.3
[M+CH3COO]- 347.00552 201.3
[M+Na-2H]- 308.96634 154.2
[M]+ 287.99112 174.3
[M]- 287.99222 174.3
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

patents stripe