CID 15955992

1-[[5-(3,5-difluorophenyl)-2-hydroxy-benzoyl]amino]-3-(p-tolyl)thiourea

Structural Information

Molecular Formula
C21H17F2N3O2S
SMILES
CC1=CC=C(C=C1)NC(=S)NNC(=O)C2=C(C=CC(=C2)C3=CC(=CC(=C3)F)F)O
InChI
InChI=1S/C21H17F2N3O2S/c1-12-2-5-17(6-3-12)24-21(29)26-25-20(28)18-10-13(4-7-19(18)27)14-8-15(22)11-16(23)9-14/h2-11,27H,1H3,(H,25,28)(H2,24,26,29)
InChIKey
GBQILNDPJUFKGE-UHFFFAOYSA-N
Compound name
1-[[5-(3,5-difluorophenyl)-2-hydroxybenzoyl]amino]-3-(4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.10095 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.10823 194.4
[M+Na]+ 436.09017 200.8
[M-H]- 412.09367 200.3
[M+NH4]+ 431.13477 203.7
[M+K]+ 452.06411 193.3
[M+H-H2O]+ 396.09821 183.3
[M+HCOO]- 458.09915 210.5
[M+CH3COO]- 472.11480 228.5
[M+Na-2H]- 434.07562 193.5
[M]+ 413.10040 191.6
[M]- 413.10150 191.6
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.