CID 355507

Nsc609259

Structural Information

Molecular Formula
C18H14Cl2O2S
SMILES
COC1=C(C=C(C=C1CCl)C2=CC(=O)C3=CC=CC=C3S2)CCl
InChI
InChI=1S/C18H14Cl2O2S/c1-22-18-12(9-19)6-11(7-13(18)10-20)17-8-15(21)14-4-2-3-5-16(14)23-17/h2-8H,9-10H2,1H3
InChIKey
XWYSIHSASQGMNP-UHFFFAOYSA-N
Compound name
2-[3,5-bis(chloromethyl)-4-methoxyphenyl]thiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.00916 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.01644 176.6
[M+Na]+ 386.99838 188.6
[M-H]- 363.00188 184.5
[M+NH4]+ 382.04298 192.9
[M+K]+ 402.97232 180.9
[M+H-H2O]+ 347.00642 170.9
[M+HCOO]- 409.00736 185.4
[M+CH3COO]- 423.02301 188.5
[M+Na-2H]- 384.98383 178.5
[M]+ 364.00861 185.7
[M]- 364.00971 185.7
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.