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

157
Patents

194.01102 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.01830 131.3
[M+Na]+ 217.00024 142.5
[M-H]- 193.00374 131.7
[M+NH4]+ 212.04484 152.3
[M+K]+ 232.97418 138.0
[M+H-H2O]+ 177.00828 124.9
[M+HCOO]- 239.00922 146.9
[M+CH3COO]- 253.02487 182.5
[M+Na-2H]- 214.98569 137.2
[M]+ 194.01047 129.5
[M]- 194.01157 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