CID 16684399

Nsc644915

Structural Information

Molecular Formula
C19H15O2Tl
SMILES
C1=CC=C(C=C1)[Tl](C2=CC=CC=C2)OC3=CC=CC=CC3=O
InChI
InChI=1S/C7H6O2.2C6H5.Tl/c8-6-4-2-1-3-5-7(6)9;2*1-2-4-6-5-3-1;/h1-5H,(H,8,9);2*1-5H;/q;;;+1/p-1
InChIKey
CNWJXLLLGKUXAB-UHFFFAOYSA-M
Compound name
2-diphenylthallanyloxycyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.08163 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.08891 202.9
[M+Na]+ 503.07085 206.1
[M-H]- 479.07435 211.5
[M+NH4]+ 498.11545 214.5
[M+K]+ 519.04479 205.4
[M+H-H2O]+ 463.07889 194.1
[M+HCOO]- 525.07983 223.1
[M+CH3COO]- 539.09548 211.1
[M+Na-2H]- 501.05630 203.6
[M]+ 480.08108 199.9
[M]- 480.08218 200.0
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.