CID 532749

4-nitrophenyl 2-bromopropanoate

Structural Information

Molecular Formula
C9H8BrNO4
SMILES
CC(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])Br
InChI
InChI=1S/C9H8BrNO4/c1-6(10)9(12)15-8-4-2-7(3-5-8)11(13)14/h2-6H,1H3
InChIKey
LOVOFTZGZYJDIM-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 2-bromopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

272.96368 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.97096 150.7
[M+Na]+ 295.95290 160.4
[M-H]- 271.95640 156.9
[M+NH4]+ 290.99750 169.5
[M+K]+ 311.92684 147.1
[M+H-H2O]+ 255.96094 154.2
[M+HCOO]- 317.96188 172.3
[M+CH3COO]- 331.97753 187.9
[M+Na-2H]- 293.93835 157.3
[M]+ 272.96313 169.6
[M]- 272.96423 169.6
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