CID 11089410

2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone

Structural Information

Molecular Formula
C15H12BrNO4
SMILES
C1=CC=C(C=C1)COC2=C(C=C(C=C2)C(=O)CBr)[N+](=O)[O-]
InChI
InChI=1S/C15H12BrNO4/c16-9-14(18)12-6-7-15(13(8-12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKey
PBAAKBQGBSUCTG-UHFFFAOYSA-N
Compound name
2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

262
Patents

348.99496 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.00224 172.3
[M+Na]+ 371.98418 181.0
[M-H]- 347.98768 181.1
[M+NH4]+ 367.02878 187.9
[M+K]+ 387.95812 166.1
[M+H-H2O]+ 331.99222 174.3
[M+HCOO]- 393.99316 194.1
[M+CH3COO]- 408.00881 201.8
[M+Na-2H]- 369.96963 178.6
[M]+ 348.99441 191.8
[M]- 348.99551 191.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe