CID 2736839

2,4-dichloro-5-methylbenzotrifluoride

Structural Information

Molecular Formula
C8H5Cl2F3
SMILES
CC1=CC(=C(C=C1Cl)Cl)C(F)(F)F
InChI
InChI=1S/C8H5Cl2F3/c1-4-2-5(8(11,12)13)7(10)3-6(4)9/h2-3H,1H3
InChIKey
IEODOJMCKLXBMU-UHFFFAOYSA-N
Compound name
1,5-dichloro-2-methyl-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

227.97205 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.979326 135.9
[M+Na]+ 250.961268 148.3
[M-H]- 226.964774 136.0
[M+NH4]+ 246.005873 156.2
[M+K]+ 266.935208 142.3
[M+H-H2O]+ 210.969310 130.4
[M+HCOO]- 272.970251 146.5
[M+CH3COO]- 286.985901 188.3
[M+Na-2H]- 248.946716 140.5
[M]+ 227.97150142 135.7
[M]- 227.97259858 135.7
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

patents stripe