CID 40427148

709-96-6

Structural Information

Molecular Formula
C8H7F3OS
SMILES
CC1=C(C=CC(=C1)SC(F)(F)F)O
InChI
InChI=1S/C8H7F3OS/c1-5-4-6(2-3-7(5)12)13-8(9,10)11/h2-4,12H,1H3
InChIKey
PCFLBUCOJDWVDC-UHFFFAOYSA-N
Compound name
2-methyl-4-(trifluoromethylsulfanyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

208.01697 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.02425 136.0
[M+Na]+ 231.00619 145.8
[M-H]- 207.00969 135.2
[M+NH4]+ 226.05079 155.3
[M+K]+ 246.98013 141.9
[M+H-H2O]+ 191.01423 128.6
[M+HCOO]- 253.01517 149.6
[M+CH3COO]- 267.03082 181.8
[M+Na-2H]- 228.99164 138.5
[M]+ 208.01642 134.0
[M]- 208.01752 134.0
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