CID 2783164

1-(chloromethyl)-4-[(trifluoromethyl)sulfanyl]benzene

Structural Information

Molecular Formula
C8H6ClF3S
SMILES
C1=CC(=CC=C1CCl)SC(F)(F)F
InChI
InChI=1S/C8H6ClF3S/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2
InChIKey
BEWDYNRVCARDOP-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-4-(trifluoromethylsulfanyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

297
Patents

225.98308 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.99036 137.1
[M+Na]+ 248.97230 147.3
[M-H]- 224.97580 137.4
[M+NH4]+ 244.01690 157.0
[M+K]+ 264.94624 142.0
[M+H-H2O]+ 208.98034 130.3
[M+HCOO]- 270.98128 147.5
[M+CH3COO]- 284.99693 185.2
[M+Na-2H]- 246.95775 140.3
[M]+ 225.98253 137.1
[M]- 225.98363 137.1
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