CID 5748957

3,4-dihydroxy-5-nitrobenzaldehyde

Structural Information

Molecular Formula
C7H5NO5
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)O)C=O
InChI
InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H
InChIKey
BBFJODMCHICIAA-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-5-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

620
Patents

183.01677 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.02405 130.8
[M+Na]+ 206.00599 139.8
[M-H]- 182.00949 133.0
[M+NH4]+ 201.05059 148.9
[M+K]+ 221.97993 133.8
[M+H-H2O]+ 166.01403 130.4
[M+HCOO]- 228.01497 155.0
[M+CH3COO]- 242.03062 169.7
[M+Na-2H]- 203.99144 138.3
[M]+ 183.01622 129.9
[M]- 183.01732 129.9
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.