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
2
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 191.5
[M+Na]+ 462.03692 197.8
[M-H]- 438.04042 188.4
[M+NH4]+ 457.08152 200.2
[M+K]+ 478.01086 191.5
[M+H-H2O]+ 422.04496 177.8
[M+HCOO]- 484.04590 197.0
[M+CH3COO]- 498.06155 225.9
[M+Na-2H]- 460.02237 191.4
[M]+ 439.04715 183.9
[M]- 439.04825 183.9
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.