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]+ 386.142046 192.2
[M+Na]+ 408.123988 202.8
[M-H]- 384.127494 200.4
[M+NH4]+ 403.168593 205.4
[M+K]+ 424.097928 198.6
[M+H-H2O]+ 368.132030 184.5
[M+HCOO]- 430.132971 209.2
[M+CH3COO]- 444.148621 219.2
[M+Na-2H]- 406.109436 191.4
[M]+ 385.13422142 203.6
[M]- 385.13531858 203.6
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.