CID 5747986

2-chloro-3,4-dihydroxy-5-nitrobenzaldehyde

Structural Information

Molecular Formula
C7H4ClNO5
SMILES
C1=C(C(=C(C(=C1[N+](=O)[O-])O)O)Cl)C=O
InChI
InChI=1S/C7H4ClNO5/c8-5-3(2-10)1-4(9(13)14)6(11)7(5)12/h1-2,11-12H
InChIKey
CSLHJKBTWPZQQO-UHFFFAOYSA-N
Compound name
2-chloro-3,4-dihydroxy-5-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

216.9778 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.98508 136.6
[M+Na]+ 239.96702 146.9
[M-H]- 215.97052 138.8
[M+NH4]+ 235.01162 154.4
[M+K]+ 255.94096 139.3
[M+H-H2O]+ 199.97506 137.7
[M+HCOO]- 261.97600 156.3
[M+CH3COO]- 275.99165 174.8
[M+Na-2H]- 237.95247 142.9
[M]+ 216.97725 138.1
[M]- 216.97835 138.1
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

patents stripe