CID 15955993

1-[[5-(3,5-difluorophenyl)-2-hydroxy-benzoyl]amino]-3-(4-methoxyphenyl)thiourea

Structural Information

Molecular Formula
C21H17F2N3O3S
SMILES
COC1=CC=C(C=C1)NC(=S)NNC(=O)C2=C(C=CC(=C2)C3=CC(=CC(=C3)F)F)O
InChI
InChI=1S/C21H17F2N3O3S/c1-29-17-5-3-16(4-6-17)24-21(30)26-25-20(28)18-10-12(2-7-19(18)27)13-8-14(22)11-15(23)9-13/h2-11,27H,1H3,(H,25,28)(H2,24,26,30)
InChIKey
QUSRBOVERHBKIR-UHFFFAOYSA-N
Compound name
1-[[5-(3,5-difluorophenyl)-2-hydroxybenzoyl]amino]-3-(4-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.09586 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.10314 197.4
[M+Na]+ 452.08508 203.5
[M-H]- 428.08858 203.3
[M+NH4]+ 447.12968 205.9
[M+K]+ 468.05902 196.7
[M+H-H2O]+ 412.09312 186.0
[M+HCOO]- 474.09406 213.7
[M+CH3COO]- 488.10971 230.8
[M+Na-2H]- 450.07053 196.7
[M]+ 429.09531 195.9
[M]- 429.09641 195.9
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.