CID 7015321

4-nitrobenzyl bromoacetate

Structural Information

Molecular Formula
C9H8BrNO4
SMILES
C1=CC(=CC=C1COC(=O)CBr)[N+](=O)[O-]
InChI
InChI=1S/C9H8BrNO4/c10-5-9(12)15-6-7-1-3-8(4-2-7)11(13)14/h1-4H,5-6H2
InChIKey
ADHFTAKIDKDGBV-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl 2-bromoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

148
Patents

272.96368 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.97096 150.9
[M+Na]+ 295.95290 160.8
[M-H]- 271.95640 157.1
[M+NH4]+ 290.99750 169.8
[M+K]+ 311.92684 147.0
[M+H-H2O]+ 255.96094 154.3
[M+HCOO]- 317.96188 173.4
[M+CH3COO]- 331.97753 187.2
[M+Na-2H]- 293.93835 158.6
[M]+ 272.96313 170.4
[M]- 272.96423 170.4
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