CID 81430302

Methyl 3-bromo-2-chloro-5-nitrobenzoate

Structural Information

Molecular Formula
C8H5BrClNO4
SMILES
COC(=O)C1=C(C(=CC(=C1)[N+](=O)[O-])Br)Cl
InChI
InChI=1S/C8H5BrClNO4/c1-15-8(12)5-2-4(11(13)14)3-6(9)7(5)10/h2-3H,1H3
InChIKey
JDEKOPWVTXSIIN-UHFFFAOYSA-N
Compound name
methyl 3-bromo-2-chloro-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

292.90906 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.91634 149.8
[M+Na]+ 315.89828 162.5
[M-H]- 291.90178 156.6
[M+NH4]+ 310.94288 169.3
[M+K]+ 331.87222 147.2
[M+H-H2O]+ 275.90632 154.8
[M+HCOO]- 337.90726 168.3
[M+CH3COO]- 351.92291 190.0
[M+Na-2H]- 313.88373 156.5
[M]+ 292.90851 171.6
[M]- 292.90961 171.6
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