CID 3046774

4-(((2-chlorophenyl)(2-hydroxy-5-methylphenyl)methylene)amino)butanoic acid sodium salt

Structural Information

Molecular Formula
C18H18ClNO3
SMILES
CC1=CC(=C(C=C1)O)C(=NCCCC(=O)O)C2=CC=CC=C2Cl
InChI
InChI=1S/C18H18ClNO3/c1-12-8-9-16(21)14(11-12)18(20-10-4-7-17(22)23)13-5-2-3-6-15(13)19/h2-3,5-6,8-9,11,21H,4,7,10H2,1H3,(H,22,23)
InChIKey
ZNFQPKBIDHIWIG-UHFFFAOYSA-N
Compound name
4-[[(2-chlorophenyl)-(2-hydroxy-5-methylphenyl)methylidene]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.09753 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.10481 176.0
[M+Na]+ 354.08675 183.0
[M-H]- 330.09025 181.4
[M+NH4]+ 349.13135 189.8
[M+K]+ 370.06069 177.2
[M+H-H2O]+ 314.09479 169.1
[M+HCOO]- 376.09573 193.1
[M+CH3COO]- 390.11138 209.3
[M+Na-2H]- 352.07220 176.9
[M]+ 331.09698 179.1
[M]- 331.09808 179.1
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

No patent data available for this compound.