CID 52351

73747-30-5

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]+ 362.03865 178.3
[M+Na]+ 384.02059 186.8
[M-H]- 360.02409 187.1
[M+NH4]+ 379.06519 193.7
[M+K]+ 399.99453 171.4
[M+H-H2O]+ 344.02863 180.8
[M+HCOO]- 406.02957 197.8
[M+CH3COO]- 420.04522 205.7
[M+Na-2H]- 382.00604 184.6
[M]+ 361.03082 196.8
[M]- 361.03192 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.