CID 737302

1-phenyl-3-(2-(2-pyridyl)ethyl)-2-thiourea

Structural Information

Molecular Formula
C14H15N3S
SMILES
C1=CC=C(C=C1)NC(=S)NCCC2=CC=CC=N2
InChI
InChI=1S/C14H15N3S/c18-14(17-13-7-2-1-3-8-13)16-11-9-12-6-4-5-10-15-12/h1-8,10H,9,11H2,(H2,16,17,18)
InChIKey
FOFYTAQBFPAROM-UHFFFAOYSA-N
Compound name
1-phenyl-3-(2-pyridin-2-ylethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

12
Patents

257.09866 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.10594 156.3
[M+Na]+ 280.08788 162.0
[M-H]- 256.09138 161.2
[M+NH4]+ 275.13248 171.5
[M+K]+ 296.06182 156.4
[M+H-H2O]+ 240.09592 147.8
[M+HCOO]- 302.09686 175.6
[M+CH3COO]- 316.11251 196.8
[M+Na-2H]- 278.07333 161.6
[M]+ 257.09811 155.2
[M]- 257.09921 155.2
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