CID 21708527

Methyl 2-(bromomethyl)-6-nitrobenzoate

Structural Information

Molecular Formula
C9H8BrNO4
SMILES
COC(=O)C1=C(C=CC=C1[N+](=O)[O-])CBr
InChI
InChI=1S/C9H8BrNO4/c1-15-9(12)8-6(5-10)3-2-4-7(8)11(13)14/h2-4H,5H2,1H3
InChIKey
SJJJFLXTGHEZJB-UHFFFAOYSA-N
Compound name
methyl 2-(bromomethyl)-6-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

373
Patents

272.96368 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.97096 150.0
[M+Na]+ 295.95290 160.8
[M-H]- 271.95640 156.5
[M+NH4]+ 290.99750 169.2
[M+K]+ 311.92684 147.0
[M+H-H2O]+ 255.96094 153.6
[M+HCOO]- 317.96188 172.5
[M+CH3COO]- 331.97753 188.2
[M+Na-2H]- 293.93835 157.2
[M]+ 272.96313 169.9
[M]- 272.96423 169.9
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