CID 12712336

2-chloro-3-methylbenzotrifluoride

Structural Information

Molecular Formula
C8H6ClF3
SMILES
CC1=C(C(=CC=C1)C(F)(F)F)Cl
InChI
InChI=1S/C8H6ClF3/c1-5-3-2-4-6(7(5)9)8(10,11)12/h2-4H,1H3
InChIKey
NJLAMXMEANIPBX-UHFFFAOYSA-N
Compound name
2-chloro-1-methyl-3-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

156
Patents

194.01102 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.018296 131.3
[M+Na]+ 217.000238 142.5
[M-H]- 193.003744 131.7
[M+NH4]+ 212.044843 152.3
[M+K]+ 232.974178 138.0
[M+H-H2O]+ 177.008280 124.9
[M+HCOO]- 239.009221 146.9
[M+CH3COO]- 253.024871 182.5
[M+Na-2H]- 214.985686 137.2
[M]+ 194.01047142 129.5
[M]- 194.01156858 129.5
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