CID 43624558

2-(difluoromethoxy)-6-fluorobenzene-1-carbothioamide

Structural Information

Molecular Formula
C8H6F3NOS
SMILES
C1=CC(=C(C(=C1)F)C(=S)N)OC(F)F
InChI
InChI=1S/C8H6F3NOS/c9-4-2-1-3-5(13-8(10)11)6(4)7(12)14/h1-3,8H,(H2,12,14)
InChIKey
AKUJAKPXMWUOPQ-UHFFFAOYSA-N
Compound name
2-(difluoromethoxy)-6-fluorobenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.01222 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.01950 139.0
[M+Na]+ 244.00144 147.5
[M-H]- 220.00494 138.7
[M+NH4]+ 239.04604 157.3
[M+K]+ 259.97538 143.8
[M+H-H2O]+ 204.00948 130.5
[M+HCOO]- 266.01042 153.9
[M+CH3COO]- 280.02607 189.7
[M+Na-2H]- 241.98689 138.4
[M]+ 221.01167 135.7
[M]- 221.01277 135.7
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.