CID 7367

Benzotrichloride

Structural Information

Molecular Formula
C7H5Cl3
SMILES
C1=CC=C(C=C1)C(Cl)(Cl)Cl
InChI
InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
InChIKey
XEMRAKSQROQPBR-UHFFFAOYSA-N
Compound name
trichloromethylbenzene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

33
References

10873
Patents

193.94568 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.952956 134.4
[M+Na]+ 216.934898 144.1
[M-H]- 192.938404 136.3
[M+NH4]+ 211.979503 155.0
[M+K]+ 232.908838 138.6
[M+H-H2O]+ 176.942940 131.5
[M+HCOO]- 238.943881 142.7
[M+CH3COO]- 252.959531 179.8
[M+Na-2H]- 214.920346 141.6
[M]+ 193.94513142 135.9
[M]- 193.94622858 135.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe