CID 2761449

2,4,5-trifluorobenzylmercaptan

Structural Information

Molecular Formula
C7H5F3S
SMILES
C1=C(C(=CC(=C1F)F)F)CS
InChI
InChI=1S/C7H5F3S/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2,11H,3H2
InChIKey
QFBHRKDQSUTVIR-UHFFFAOYSA-N
Compound name
(2,4,5-trifluorophenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

178.00641 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.01369 125.4
[M+Na]+ 200.99563 136.6
[M-H]- 176.99913 126.4
[M+NH4]+ 196.04023 146.8
[M+K]+ 216.96957 133.1
[M+H-H2O]+ 161.00367 117.9
[M+HCOO]- 223.00461 142.1
[M+CH3COO]- 237.02026 180.9
[M+Na-2H]- 198.98108 127.6
[M]+ 178.00586 124.5
[M]- 178.00696 124.5
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

patents stripe