CID 555148

3-bromo-5,6-dimethoxy-2-nitrobenzaldehyde

Structural Information

Molecular Formula
C9H8BrNO5
SMILES
COC1=CC(=C(C(=C1OC)C=O)[N+](=O)[O-])Br
InChI
InChI=1S/C9H8BrNO5/c1-15-7-3-6(10)8(11(13)14)5(4-12)9(7)16-2/h3-4H,1-2H3
InChIKey
USMPGJSZPRZGMQ-UHFFFAOYSA-N
Compound name
5-bromo-2,3-dimethoxy-6-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.9586 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.96588 150.6
[M+Na]+ 311.94782 162.9
[M-H]- 287.95132 157.7
[M+NH4]+ 306.99242 169.6
[M+K]+ 327.92176 149.3
[M+H-H2O]+ 271.95586 154.0
[M+HCOO]- 333.95680 174.1
[M+CH3COO]- 347.97245 192.3
[M+Na-2H]- 309.93327 158.0
[M]+ 288.95805 173.1
[M]- 288.95915 173.1
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

No patent data available for this compound.