CID 3001124

149488-74-4

Structural Information

Molecular Formula
C14H16N4S
SMILES
CC1=CN=C(C=C1)NC(=S)NCCC2=CC=CC=N2
InChI
InChI=1S/C14H16N4S/c1-11-5-6-13(17-10-11)18-14(19)16-9-7-12-4-2-3-8-15-12/h2-6,8,10H,7,9H2,1H3,(H2,16,17,18,19)
InChIKey
NDQKCHYSWLGKCU-UHFFFAOYSA-N
Compound name
1-(5-methylpyridin-2-yl)-3-(2-pyridin-2-ylethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

272.10956 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.11684 160.9
[M+Na]+ 295.09878 167.5
[M-H]- 271.10228 164.8
[M+NH4]+ 290.14338 174.4
[M+K]+ 311.07272 161.6
[M+H-H2O]+ 255.10682 151.8
[M+HCOO]- 317.10776 178.8
[M+CH3COO]- 331.12341 200.7
[M+Na-2H]- 293.08423 165.5
[M]+ 272.10901 160.7
[M]- 272.11011 160.7
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

patents stripe