CID 15955545

Schembl6814561

Structural Information

Molecular Formula
C20H14F2N6OS
SMILES
C1=CC(=C(C(=C1)F)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC4=NNN=C4C=C3)F
InChI
InChI=1S/C20H14F2N6OS/c21-14-2-1-3-15(22)18(14)19(29)23-11-4-6-12(7-5-11)24-20(30)25-13-8-9-16-17(10-13)27-28-26-16/h1-10H,(H,23,29)(H2,24,25,30)(H,26,27,28)
InChIKey
TVFKTKJHDSPTGE-UHFFFAOYSA-N
Compound name
N-[4-(2H-benzotriazol-5-ylcarbamothioylamino)phenyl]-2,6-difluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

424.0918 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.09908 191.1
[M+Na]+ 447.08102 200.0
[M-H]- 423.08452 195.3
[M+NH4]+ 442.12562 198.9
[M+K]+ 463.05496 190.8
[M+H-H2O]+ 407.08906 179.9
[M+HCOO]- 469.09000 206.1
[M+CH3COO]- 483.10565 199.2
[M+Na-2H]- 445.06647 194.2
[M]+ 424.09125 189.7
[M]- 424.09235 189.7
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

patents stripe