CID 5466313

Nsc684995

Structural Information

Molecular Formula
C25H25NO4S
SMILES
CCCCCCC1=C(C=C2C(=C1)C=C(C(=O)O2)C3=CSC(=N3)C4=CC=C(C=C4)OC)O
InChI
InChI=1S/C25H25NO4S/c1-3-4-5-6-7-17-12-18-13-20(25(28)30-23(18)14-22(17)27)21-15-31-24(26-21)16-8-10-19(29-2)11-9-16/h8-15,27H,3-7H2,1-2H3
InChIKey
TVVUAZIQQXSKBU-UHFFFAOYSA-N
Compound name
6-hexyl-7-hydroxy-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.15042 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.15770 205.9
[M+Na]+ 458.13964 216.4
[M-H]- 434.14314 215.9
[M+NH4]+ 453.18424 216.1
[M+K]+ 474.11358 210.5
[M+H-H2O]+ 418.14768 197.1
[M+HCOO]- 480.14862 222.3
[M+CH3COO]- 494.16427 216.1
[M+Na-2H]- 456.12509 205.3
[M]+ 435.14987 215.9
[M]- 435.15097 215.9
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.