CID 1487795

98475-07-1

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)6-3-2-4-8(11(13)14)7(6)5-10/h2-4H,5H2,1H3
InChIKey
FCGIVHSBEKGQMZ-UHFFFAOYSA-N
Compound name
methyl 2-(bromomethyl)-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

679
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

literature stripe

Patent stripe

patents stripe