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]+ 426.750436 209.2
[M+Na]+ 448.732378 210.8
[M-H]- 424.735884 198.6
[M+NH4]+ 443.776983 213.7
[M+K]+ 464.706318 210.4
[M+H-H2O]+ 408.740420 204.4
[M+HCOO]- 470.741361 184.9
[M+CH3COO]- 484.757011 224.6
[M+Na-2H]- 446.717826 200.3
[M]+ 425.74261142 194.9
[M]- 425.74370858 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