CID 9579166

Chembl129905

Structural Information

Molecular Formula

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: 1
Patents: 179.05824 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe