CID 98545

Nonachloromesitylene

Structural Information

Molecular Formula
C9H3Cl9
SMILES
C1=C(C=C(C=C1C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C9H3Cl9/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18/h1-3H
InChIKey
DDTHLQVVHGZPQB-UHFFFAOYSA-N
Compound name
1,3,5-tris(trichloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

425.74316 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.75044 209.2
[M+Na]+ 448.73238 210.8
[M-H]- 424.73588 198.6
[M+NH4]+ 443.77698 213.7
[M+K]+ 464.70632 210.4
[M+H-H2O]+ 408.74042 204.4
[M+HCOO]- 470.74136 184.9
[M+CH3COO]- 484.75701 224.6
[M+Na-2H]- 446.71783 200.3
[M]+ 425.74261 194.9
[M]- 425.74371 194.9
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

patents stripe