CID 9579166

Chembl129905

Structural Information

Molecular Formula
C9H9NO3
SMILES
C/C(=N\O)/C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C9H9NO3/c1-6(10-13)7-2-4-8(5-3-7)9(11)12/h2-5,13H,1H3,(H,11,12)/b10-6+
InChIKey
HWNGMYICKLHNOA-UXBLZVDNSA-N
Compound name
4-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

179.05824 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 135.8
[M+Na]+ 202.04746 142.8
[M-H]- 178.05096 138.5
[M+NH4]+ 197.09206 154.7
[M+K]+ 218.02140 141.3
[M+H-H2O]+ 162.05550 130.0
[M+HCOO]- 224.05644 159.0
[M+CH3COO]- 238.07209 180.2
[M+Na-2H]- 200.03291 140.6
[M]+ 179.05769 135.0
[M]- 179.05879 135.0
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

No patent data available for this compound.