CID 3050884

Urea, 1-octyl-3-(2-pyridyl)-2-thio-

Structural Information

Molecular Formula
C14H23N3S
SMILES
CCCCCCCCNC(=S)NC1=CC=CC=N1
InChI
InChI=1S/C14H23N3S/c1-2-3-4-5-6-8-12-16-14(18)17-13-10-7-9-11-15-13/h7,9-11H,2-6,8,12H2,1H3,(H2,15,16,17,18)
InChIKey
IGWLHTUUKDBNIX-UHFFFAOYSA-N
Compound name
1-octyl-3-pyridin-2-ylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.16125 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.16853 162.9
[M+Na]+ 288.15047 166.8
[M-H]- 264.15397 164.0
[M+NH4]+ 283.19507 178.1
[M+K]+ 304.12441 162.1
[M+H-H2O]+ 248.15851 154.6
[M+HCOO]- 310.15945 180.4
[M+CH3COO]- 324.17510 201.2
[M+Na-2H]- 286.13592 165.1
[M]+ 265.16070 164.2
[M]- 265.16180 164.2
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.