CID 5466315

Nsc685032

Structural Information

Molecular Formula
C17H9ClO5S
SMILES
CC(=O)OC1=C2C(=C(C3=C1OC4=C(C3=O)C=C(C=C4)Cl)O)C=CS2
InChI
InChI=1S/C17H9ClO5S/c1-7(19)22-16-15-12(13(20)9-4-5-24-17(9)16)14(21)10-6-8(18)2-3-11(10)23-15/h2-6,20H,1H3
InChIKey
BZLVRSJMEKBCTK-UHFFFAOYSA-N
Compound name
(7-chloro-4-hydroxy-5-oxothieno[3,2-b]xanthen-11-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.98593 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.99321 174.8
[M+Na]+ 382.97515 190.1
[M-H]- 358.97865 183.2
[M+NH4]+ 378.01975 193.1
[M+K]+ 398.94909 185.6
[M+H-H2O]+ 342.98319 170.9
[M+HCOO]- 404.98413 188.2
[M+CH3COO]- 418.99978 188.6
[M+Na-2H]- 380.96060 180.1
[M]+ 359.98538 188.7
[M]- 359.98648 188.7
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.