CID 1628416

Brn 5136292

Structural Information

Molecular Formula
C21H23NO4S
SMILES
CCCCCCC1=CC2=C(C=C1OC(=O)C)OC=C(C2=O)C3=CSC(=N3)C
InChI
InChI=1S/C21H23NO4S/c1-4-5-6-7-8-15-9-16-20(10-19(15)26-14(3)23)25-11-17(21(16)24)18-12-27-13(2)22-18/h9-12H,4-8H2,1-3H3
InChIKey
GDFSQAOVDMJYCK-UHFFFAOYSA-N
Compound name
[6-hexyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.13477 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.14205 191.9
[M+Na]+ 408.12399 206.5
[M+NH4]+ 403.16859 198.8
[M+K]+ 424.09793 198.8
[M-H]- 384.12749 196.5
[M+Na-2H]- 406.10944 196.9
[M]+ 385.13422 195.9
[M]- 385.13532 195.9
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.