CID 818109

2-hydroxy-3-methyl-5-nitrobenzaldehyde

Structural Information

Molecular Formula
C8H7NO4
SMILES
CC1=CC(=CC(=C1O)C=O)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO4/c1-5-2-7(9(12)13)3-6(4-10)8(5)11/h2-4,11H,1H3
InChIKey
BENQWWGSDGYLAU-UHFFFAOYSA-N
Compound name
2-hydroxy-3-methyl-5-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

181.0375 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.044776 132.5
[M+Na]+ 204.026718 141.7
[M-H]- 180.030224 135.9
[M+NH4]+ 199.071323 151.6
[M+K]+ 220.000658 135.9
[M+H-H2O]+ 164.034760 132.0
[M+HCOO]- 226.035701 157.8
[M+CH3COO]- 240.051351 173.3
[M+Na-2H]- 202.012166 139.8
[M]+ 181.03695142 132.4
[M]- 181.03804858 132.4
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