CID 115525844

[4-(difluoromethyl)phenyl]methanethiol

Structural Information

Molecular Formula
C8H8F2S
SMILES
C1=CC(=CC=C1CS)C(F)F
InChI
InChI=1S/C8H8F2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,8,11H,5H2
InChIKey
MPRBMDSLLDWKFR-UHFFFAOYSA-N
Compound name
[4-(difluoromethyl)phenyl]methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.03148 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.03876 129.3
[M+Na]+ 197.02070 138.0
[M-H]- 173.02420 130.8
[M+NH4]+ 192.06530 150.3
[M+K]+ 212.99464 135.1
[M+H-H2O]+ 157.02874 122.2
[M+HCOO]- 219.02968 145.7
[M+CH3COO]- 233.04533 179.7
[M+Na-2H]- 195.00615 131.7
[M]+ 174.03093 128.5
[M]- 174.03203 128.5
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.