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 144.8
[M+Na]+ 278.98287 155.2
[M-H]- 254.98637 145.2
[M+NH4]+ 274.02747 163.7
[M+K]+ 294.95681 150.2
[M+H-H2O]+ 238.99091 137.8
[M+HCOO]- 300.99185 155.1
[M+CH3COO]- 315.00750 191.2
[M+Na-2H]- 276.96832 146.9
[M]+ 255.99310 147.0
[M]- 255.99420 147.0
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.