CID 391390

Nsc690563

Structural Information

Molecular Formula
C20H13ClO2S
SMILES
C1=CC=C(C=C1)SCC2=C3C(=CC=C2)C(=O)C4=C(O3)C=C(C=C4)Cl
InChI
InChI=1S/C20H13ClO2S/c21-14-9-10-16-18(11-14)23-20-13(5-4-8-17(20)19(16)22)12-24-15-6-2-1-3-7-15/h1-11H,12H2
InChIKey
IVDJZAGOHBOWFZ-UHFFFAOYSA-N
Compound name
3-chloro-5-(phenylsulfanylmethyl)xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.03247 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.03975 176.8
[M+Na]+ 375.02169 189.6
[M-H]- 351.02519 186.9
[M+NH4]+ 370.06629 192.5
[M+K]+ 390.99563 183.0
[M+H-H2O]+ 335.02973 169.5
[M+HCOO]- 397.03067 190.4
[M+CH3COO]- 411.04632 189.4
[M+Na-2H]- 373.00714 183.6
[M]+ 352.03192 185.6
[M]- 352.03302 185.6
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.