CID 25232195

Chembl490888

Structural Information

Molecular Formula
C17H10BrNO3S
SMILES
C1=CC=C2C(=C1)N=C(O2)SCC3=CC4=C(C=CC(=C4)Br)OC3=O
InChI
InChI=1S/C17H10BrNO3S/c18-12-5-6-14-10(8-12)7-11(16(20)21-14)9-23-17-19-13-3-1-2-4-15(13)22-17/h1-8H,9H2
InChIKey
LRWOLKQCDVRNQA-UHFFFAOYSA-N
Compound name
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-6-bromochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.95648 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.96376 172.9
[M+Na]+ 409.94570 189.0
[M-H]- 385.94920 185.5
[M+NH4]+ 404.99030 189.8
[M+K]+ 425.91964 179.1
[M+H-H2O]+ 369.95374 173.4
[M+HCOO]- 431.95468 189.3
[M+CH3COO]- 445.97033 188.2
[M+Na-2H]- 407.93115 180.4
[M]+ 386.95593 200.1
[M]- 386.95703 200.1
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.