CID 25232012

Chembl523321

Structural Information

Molecular Formula
C18H13NO4S
SMILES
COC1=CC=CC2=C1OC(=O)C(=C2)CSC3=NC4=CC=CC=C4O3
InChI
InChI=1S/C18H13NO4S/c1-21-15-8-4-5-11-9-12(17(20)23-16(11)15)10-24-18-19-13-6-2-3-7-14(13)22-18/h2-9H,10H2,1H3
InChIKey
QFHDLFZIJGAMLQ-UHFFFAOYSA-N
Compound name
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.05652 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.06380 174.7
[M+Na]+ 362.04574 187.8
[M-H]- 338.04924 185.0
[M+NH4]+ 357.09034 189.4
[M+K]+ 378.01968 185.0
[M+H-H2O]+ 322.05378 167.7
[M+HCOO]- 384.05472 192.9
[M+CH3COO]- 398.07037 188.1
[M+Na-2H]- 360.03119 180.6
[M]+ 339.05597 185.5
[M]- 339.05707 185.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.