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]+ 301.111776 168.9
[M+Na]+ 323.093718 174.8
[M-H]- 299.097224 174.4
[M+NH4]+ 318.138323 182.3
[M+K]+ 339.067658 169.5
[M+H-H2O]+ 283.101760 160.1
[M+HCOO]- 345.102701 187.9
[M+CH3COO]- 359.118351 208.2
[M+Na-2H]- 321.079166 171.7
[M]+ 300.10395142 168.1
[M]- 300.10504858 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.