CID 52351

2-bromo-2-methyl-4'-(p-nitrophenyl)butyrophenone

Structural Information

Molecular Formula
C17H16BrNO3
SMILES
CCC(C)(C(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[N+](=O)[O-])Br
InChI
InChI=1S/C17H16BrNO3/c1-3-17(2,18)16(20)14-6-4-12(5-7-14)13-8-10-15(11-9-13)19(21)22/h4-11H,3H2,1-2H3
InChIKey
BTBDSYJRQMVIMH-UHFFFAOYSA-N
Compound name
2-bromo-2-methyl-1-[4-(4-nitrophenyl)phenyl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.03137 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.038646 178.3
[M+Na]+ 384.020588 186.8
[M-H]- 360.024094 187.1
[M+NH4]+ 379.065193 193.7
[M+K]+ 399.994528 171.4
[M+H-H2O]+ 344.028630 180.8
[M+HCOO]- 406.029571 197.8
[M+CH3COO]- 420.045221 205.7
[M+Na-2H]- 382.006036 184.6
[M]+ 361.03082142 196.8
[M]- 361.03191858 196.8
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.