CID 76854

3335-33-9

Structural Information

Molecular Formula
C8H7Cl3
SMILES
CC1=CC=CC=C1C(Cl)(Cl)Cl
InChI
InChI=1S/C8H7Cl3/c1-6-4-2-3-5-7(6)8(9,10)11/h2-5H,1H3
InChIKey
CBXDCGQZMAUIHD-UHFFFAOYSA-N
Compound name
1-methyl-2-(trichloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

207.96133 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.968606 138.4
[M+Na]+ 230.950548 148.6
[M-H]- 206.954054 140.5
[M+NH4]+ 225.995153 158.7
[M+K]+ 246.924488 142.9
[M+H-H2O]+ 190.958590 135.6
[M+HCOO]- 252.959531 146.4
[M+CH3COO]- 266.975181 183.7
[M+Na-2H]- 228.935996 144.5
[M]+ 207.96078142 140.6
[M]- 207.96187858 140.6
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