CID 136195

1,3,5-trifluoro-2,4,6-trimethylbenzene

Structural Information

Molecular Formula
C9H9F3
SMILES
CC1=C(C(=C(C(=C1F)C)F)C)F
InChI
InChI=1S/C9H9F3/c1-4-7(10)5(2)9(12)6(3)8(4)11/h1-3H3
InChIKey
AWOTVEDDCKYHRO-UHFFFAOYSA-N
Compound name
1,3,5-trifluoro-2,4,6-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

174.06563 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.07291 128.1
[M+Na]+ 197.05485 140.4
[M-H]- 173.05835 129.4
[M+NH4]+ 192.09945 149.8
[M+K]+ 213.02879 137.4
[M+H-H2O]+ 157.06289 121.1
[M+HCOO]- 219.06383 149.5
[M+CH3COO]- 233.07948 185.5
[M+Na-2H]- 195.04030 131.4
[M]+ 174.06508 126.4
[M]- 174.06618 126.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe