CID 133906

Thiobenzyl n-heptafluorobutyrylanthranilate

Structural Information

Molecular Formula
C18H12F7NO2S
SMILES
C1=CC=C(C=C1)CSC(=O)C2=CC=CC=C2NC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C18H12F7NO2S/c19-16(20,17(21,22)18(23,24)25)15(28)26-13-9-5-4-8-12(13)14(27)29-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,26,28)
InChIKey
QQIQOXWHMJDAHF-UHFFFAOYSA-N
Compound name
S-benzyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

439.0477 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.05498 194.2
[M+Na]+ 462.03692 196.6
[M+NH4]+ 457.08152 194.4
[M+K]+ 478.01086 192.3
[M-H]- 438.04042 187.8
[M+Na-2H]- 460.02237 194.3
[M]+ 439.04715 192.5
[M]- 439.04825 192.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.