CID 3002016

4-(.alpha.-pyridyl)-4'-isopropoxy thiocarbanilide

Structural Information

Molecular Formula
C21H21N3OS
SMILES
CC(C)OC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)C3=CC=CC=N3
InChI
InChI=1S/C21H21N3OS/c1-15(2)25-19-12-10-18(11-13-19)24-21(26)23-17-8-6-16(7-9-17)20-5-3-4-14-22-20/h3-15H,1-2H3,(H2,23,24,26)
InChIKey
PHZPLQXXNIGASH-UHFFFAOYSA-N
Compound name
1-(4-propan-2-yloxyphenyl)-3-(4-pyridin-2-ylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.14053 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.14781 185.7
[M+Na]+ 386.12975 190.7
[M-H]- 362.13325 193.6
[M+NH4]+ 381.17435 196.2
[M+K]+ 402.10369 184.3
[M+H-H2O]+ 346.13779 175.6
[M+HCOO]- 408.13873 203.0
[M+CH3COO]- 422.15438 194.7
[M+Na-2H]- 384.11520 187.8
[M]+ 363.13998 186.0
[M]- 363.14108 186.0
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

No patent data available for this compound.