CID 123720515

2168380-50-3

Structural Information

Molecular Formula
C7H6F2OS
SMILES
COC1=CC(=C(C=C1S)F)F
InChI
InChI=1S/C7H6F2OS/c1-10-6-2-4(8)5(9)3-7(6)11/h2-3,11H,1H3
InChIKey
FSNQJWBDKSKSQE-UHFFFAOYSA-N
Compound name
4,5-difluoro-2-methoxybenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

176.01074 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.01802 126.8
[M+Na]+ 198.99996 138.0
[M-H]- 175.00346 129.2
[M+NH4]+ 194.04456 148.4
[M+K]+ 214.97390 135.3
[M+H-H2O]+ 159.00800 120.2
[M+HCOO]- 221.00894 144.8
[M+CH3COO]- 235.02459 180.1
[M+Na-2H]- 196.98541 129.6
[M]+ 176.01019 128.6
[M]- 176.01129 128.6
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