CID 157153

3-chloro-4-fluorobenzotrifluoride

Structural Information

Molecular Formula
C7H3ClF4
SMILES
C1=CC(=C(C=C1C(F)(F)F)Cl)F
InChI
InChI=1S/C7H3ClF4/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H
InChIKey
BKHVEYHSOXVAOP-UHFFFAOYSA-N
Compound name
2-chloro-1-fluoro-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

372
Patents

197.98595 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.99323 129.0
[M+Na]+ 220.97517 140.7
[M-H]- 196.97867 128.2
[M+NH4]+ 216.01977 149.7
[M+K]+ 236.94911 136.0
[M+H-H2O]+ 180.98321 121.8
[M+HCOO]- 242.98415 143.9
[M+CH3COO]- 256.99980 182.4
[M+Na-2H]- 218.96062 134.9
[M]+ 197.98540 125.7
[M]- 197.98650 125.7
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