CID 75481510

Methyl 4-bromo-2-methoxy-5-nitrobenzoate

Structural Information

Molecular Formula
C9H8BrNO5
SMILES
COC1=CC(=C(C=C1C(=O)OC)[N+](=O)[O-])Br
InChI
InChI=1S/C9H8BrNO5/c1-15-8-4-6(10)7(11(13)14)3-5(8)9(12)16-2/h3-4H,1-2H3
InChIKey
PHFYKTLQSPDHOH-UHFFFAOYSA-N
Compound name
methyl 4-bromo-2-methoxy-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.9586 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.96588 151.4
[M+Na]+ 311.94782 162.8
[M-H]- 287.95132 158.2
[M+NH4]+ 306.99242 170.2
[M+K]+ 327.92176 149.6
[M+H-H2O]+ 271.95586 154.8
[M+HCOO]- 333.95680 174.1
[M+CH3COO]- 347.97245 191.3
[M+Na-2H]- 309.93327 158.2
[M]+ 288.95805 172.9
[M]- 288.95915 172.9
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

No patent data available for this compound.