CID 5094822

1-(2,4-dimethylphenyl)-3-(pyridine-4-carbonylamino)thiourea

Structural Information

Molecular Formula
C15H16N4OS
SMILES
CC1=CC(=C(C=C1)NC(=S)NNC(=O)C2=CC=NC=C2)C
InChI
InChI=1S/C15H16N4OS/c1-10-3-4-13(11(2)9-10)17-15(21)19-18-14(20)12-5-7-16-8-6-12/h3-9H,1-2H3,(H,18,20)(H2,17,19,21)
InChIKey
QODXXRGYQNERMW-UHFFFAOYSA-N
Compound name
1-(2,4-dimethylphenyl)-3-(pyridine-4-carbonylamino)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.1045 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.11178 168.9
[M+Na]+ 323.09372 174.8
[M-H]- 299.09722 174.4
[M+NH4]+ 318.13832 182.3
[M+K]+ 339.06766 169.5
[M+H-H2O]+ 283.10176 160.1
[M+HCOO]- 345.10270 187.9
[M+CH3COO]- 359.11835 208.2
[M+Na-2H]- 321.07917 171.7
[M]+ 300.10395 168.1
[M]- 300.10505 168.1
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.