CID 13399988

Methyl 5-(bromomethyl)-2-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

272.96368 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.970956 150.0
[M+Na]+ 295.952898 160.8
[M-H]- 271.956404 156.5
[M+NH4]+ 290.997503 169.2
[M+K]+ 311.926838 147.0
[M+H-H2O]+ 255.960940 153.6
[M+HCOO]- 317.961881 172.5
[M+CH3COO]- 331.977531 188.2
[M+Na-2H]- 293.938346 157.2
[M]+ 272.96313142 169.9
[M]- 272.96422858 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

No literature data available for this compound.

Patent stripe

patents stripe