CID 3001331

4-[(6-chloro-2-hexyloxy-4-oxo-chroman-3-ylidenemethyl)-amino]-2-hydroxy-benzoic acid

Structural Information

Molecular Formula
C23H24ClNO6
SMILES
CCCCCCOC1/C(=C/NC2=CC(=C(C=C2)C(=O)O)O)/C(=O)C3=C(O1)C=CC(=C3)Cl
InChI
InChI=1S/C23H24ClNO6/c1-2-3-4-5-10-30-23-18(21(27)17-11-14(24)6-9-20(17)31-23)13-25-15-7-8-16(22(28)29)19(26)12-15/h6-9,11-13,23,25-26H,2-5,10H2,1H3,(H,28,29)/b18-13+
InChIKey
IOGUBZLRAIUAEC-QGOAFFKASA-N
Compound name
4-[[(Z)-(6-chloro-2-hexoxy-4-oxochromen-3-ylidene)methyl]amino]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

445.1292 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.13648 204.6
[M+Na]+ 468.11842 210.8
[M-H]- 444.12192 209.7
[M+NH4]+ 463.16302 212.8
[M+K]+ 484.09236 205.8
[M+H-H2O]+ 428.12646 196.7
[M+HCOO]- 490.12740 215.9
[M+CH3COO]- 504.14305 230.0
[M+Na-2H]- 466.10387 204.1
[M]+ 445.12865 209.6
[M]- 445.12975 209.6
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.