CID 23075313

1-(1-chloroethyl)-4-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C9H8ClF3
SMILES
CC(C1=CC=C(C=C1)C(F)(F)F)Cl
InChI
InChI=1S/C9H8ClF3/c1-6(10)7-2-4-8(5-3-7)9(11,12)13/h2-6H,1H3
InChIKey
CKKMRMKMZIDSDS-UHFFFAOYSA-N
Compound name
1-(1-chloroethyl)-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

208.02666 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.03394 136.2
[M+Na]+ 231.01588 145.9
[M-H]- 207.01938 136.2
[M+NH4]+ 226.06048 156.3
[M+K]+ 246.98982 141.5
[M+H-H2O]+ 191.02392 129.5
[M+HCOO]- 253.02486 150.6
[M+CH3COO]- 267.04051 185.2
[M+Na-2H]- 229.00133 141.1
[M]+ 208.02611 133.9
[M]- 208.02721 133.9
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