CID 378563

Nsc661202

Structural Information

Molecular Formula
C22H17NO5S
SMILES
CCOC1=CC=C(C=C1)C2=NC(=CS2)C3=C(C(=O)C4=CC=CC=C4O3)OC(=O)C
InChI
InChI=1S/C22H17NO5S/c1-3-26-15-10-8-14(9-11-15)22-23-17(12-29-22)20-21(27-13(2)24)19(25)16-6-4-5-7-18(16)28-20/h4-12H,3H2,1-2H3
InChIKey
JBHJZZHTMDDMLQ-UHFFFAOYSA-N
Compound name
[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-4-oxochromen-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.08273 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.09001 195.5
[M+Na]+ 430.07195 206.7
[M-H]- 406.07545 207.3
[M+NH4]+ 425.11655 207.1
[M+K]+ 446.04589 202.9
[M+H-H2O]+ 390.07999 186.9
[M+HCOO]- 452.08093 213.8
[M+CH3COO]- 466.09658 207.1
[M+Na-2H]- 428.05740 196.6
[M]+ 407.08218 205.9
[M]- 407.08328 205.9
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.