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

443
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

literature stripe

Patent stripe

patents stripe