CID 71391483

2,2,3,3,4,4,4-heptafluoro-n-phenylbutanethioamide

Structural Information

Molecular Formula
C10H6F7NS
SMILES
C1=CC=C(C=C1)NC(=S)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C10H6F7NS/c11-8(12,9(13,14)10(15,16)17)7(19)18-6-4-2-1-3-5-6/h1-5H,(H,18,19)
InChIKey
WAPVYOONVRTQCI-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,4-heptafluoro-N-phenylbutanethioamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

305.01093 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.01821 155.3
[M+Na]+ 328.00015 163.0
[M-H]- 304.00365 149.7
[M+NH4]+ 323.04475 169.8
[M+K]+ 343.97409 157.9
[M+H-H2O]+ 288.00819 143.6
[M+HCOO]- 350.00913 162.2
[M+CH3COO]- 364.02478 202.6
[M+Na-2H]- 325.98560 157.3
[M]+ 305.01038 145.2
[M]- 305.01148 145.2
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.