CID 3046787

4-(((5-fluoro-2-hydroxyphenyl)phenylmethylene)amino)heptanoic acid sodium salt

Structural Information

Molecular Formula
C20H22FNO3
SMILES
CCCC(CCC(=O)O)N=C(C1=CC=CC=C1)C2=C(C=CC(=C2)F)O
InChI
InChI=1S/C20H22FNO3/c1-2-6-16(10-12-19(24)25)22-20(14-7-4-3-5-8-14)17-13-15(21)9-11-18(17)23/h3-5,7-9,11,13,16,23H,2,6,10,12H2,1H3,(H,24,25)
InChIKey
FTBDAOWRNFPQQT-UHFFFAOYSA-N
Compound name
4-[[(5-fluoro-2-hydroxyphenyl)-phenylmethylidene]amino]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1584 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16568 182.5
[M+Na]+ 366.14762 186.5
[M-H]- 342.15112 185.7
[M+NH4]+ 361.19222 194.2
[M+K]+ 382.12156 182.1
[M+H-H2O]+ 326.15566 173.1
[M+HCOO]- 388.15660 201.2
[M+CH3COO]- 402.17225 213.9
[M+Na-2H]- 364.13307 181.5
[M]+ 343.15785 181.6
[M]- 343.15895 181.6
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.