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

7
Patents

227.97205 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.97933 135.9
[M+Na]+ 250.96127 148.3
[M-H]- 226.96477 136.0
[M+NH4]+ 246.00587 156.2
[M+K]+ 266.93521 142.3
[M+H-H2O]+ 210.96931 130.4
[M+HCOO]- 272.97025 146.5
[M+CH3COO]- 286.98590 188.3
[M+Na-2H]- 248.94672 140.5
[M]+ 227.97150 135.7
[M]- 227.97260 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