CID 16684398

Nsc644914

Structural Information

Molecular Formula
C9H11O2Tl
SMILES
C[Tl](C)OC1=CC=CC=CC1=O
InChI
InChI=1S/C7H6O2.2CH3.Tl/c8-6-4-2-1-3-5-7(6)9;;;/h1-5H,(H,8,9);2*1H3;/q;;;+1/p-1
InChIKey
GPXGAKVPNDMFIJ-UHFFFAOYSA-M
Compound name
2-dimethylthallanyloxycyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.05032 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.05760 164.6
[M+Na]+ 379.03954 169.0
[M-H]- 355.04304 168.1
[M+NH4]+ 374.08414 182.0
[M+K]+ 395.01348 171.7
[M+H-H2O]+ 339.04758 158.3
[M+HCOO]- 401.04852 185.6
[M+CH3COO]- 415.06417 188.7
[M+Na-2H]- 377.02499 166.4
[M]+ 356.04977 163.7
[M]- 356.05087 163.7
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.