CID 854582

Brn 5123883

Structural Information

Molecular Formula
C17H15NO4S
SMILES
CCC1=CC2=C(C=C1OC(=O)C)OC=C(C2=O)C3=CSC(=N3)C
InChI
InChI=1S/C17H15NO4S/c1-4-11-5-12-16(6-15(11)22-10(3)19)21-7-13(17(12)20)14-8-23-9(2)18-14/h5-8H,4H2,1-3H3
InChIKey
OZPWUAPSQDPYDZ-UHFFFAOYSA-N
Compound name
[6-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

329.07217 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.07945 173.8
[M+Na]+ 352.06139 186.3
[M-H]- 328.06489 182.8
[M+NH4]+ 347.10599 189.5
[M+K]+ 368.03533 183.0
[M+H-H2O]+ 312.06943 167.0
[M+HCOO]- 374.07037 192.3
[M+CH3COO]- 388.08602 207.5
[M+Na-2H]- 350.04684 175.1
[M]+ 329.07162 184.0
[M]- 329.07272 184.0
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.