CID 19102257

5-fluoro-2-methyl-trifluoromethylbenzene

Structural Information

Molecular Formula
C8H6F4
SMILES
CC1=C(C=C(C=C1)F)C(F)(F)F
InChI
InChI=1S/C8H6F4/c1-5-2-3-6(9)4-7(5)8(10,11)12/h2-4H,1H3
InChIKey
XXLNKGOPDHIOCS-UHFFFAOYSA-N
Compound name
4-fluoro-1-methyl-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

504
Patents

178.04056 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.047836 129.0
[M+Na]+ 201.029778 139.5
[M-H]- 177.033284 128.3
[M+NH4]+ 196.074383 149.7
[M+K]+ 217.003718 136.6
[M+H-H2O]+ 161.037820 121.0
[M+HCOO]- 223.038761 148.0
[M+CH3COO]- 237.054411 181.6
[M+Na-2H]- 199.015226 134.7
[M]+ 178.04001142 123.9
[M]- 178.04110858 123.9
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