CID 54595439

4-(chloromethyl)-1-methoxy-2-[(trifluoromethyl)sulfanyl]benzene

Structural Information

Molecular Formula
C9H8ClF3OS
SMILES
COC1=C(C=C(C=C1)CCl)SC(F)(F)F
InChI
InChI=1S/C9H8ClF3OS/c1-14-7-3-2-6(5-10)4-8(7)15-9(11,12)13/h2-4H,5H2,1H3
InChIKey
NLKIAAIGKSLCQZ-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-1-methoxy-2-(trifluoromethylsulfanyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.99365 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.00093 152.7
[M+Na]+ 278.98287 162.7
[M+NH4]+ 274.02747 159.4
[M+K]+ 294.95681 154.8
[M-H]- 254.98637 150.3
[M+Na-2H]- 276.96832 156.6
[M]+ 255.99310 154.0
[M]- 255.99420 154.0
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

No patent data available for this compound.