CID 519307

3-bromo-5-nitrosalicylaldehyde

Structural Information

Molecular Formula
C7H4BrNO4
SMILES
C1=C(C=C(C(=C1C=O)O)Br)[N+](=O)[O-]
InChI
InChI=1S/C7H4BrNO4/c8-6-2-5(9(12)13)1-4(3-10)7(6)11/h1-3,11H
InChIKey
BESBCGANGAEHPM-UHFFFAOYSA-N
Compound name
3-bromo-2-hydroxy-5-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

130
Patents

244.93237 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.93965 139.9
[M+Na]+ 267.92159 152.0
[M-H]- 243.92509 145.7
[M+NH4]+ 262.96619 159.7
[M+K]+ 283.89553 137.3
[M+H-H2O]+ 227.92963 144.0
[M+HCOO]- 289.93057 162.5
[M+CH3COO]- 303.94622 181.0
[M+Na-2H]- 265.90704 148.2
[M]+ 244.93182 158.4
[M]- 244.93292 158.4
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