CID 3001118

Thiourea, n-(3-bromo-2-pyridinyl)-n'-(2-phenylethyl)-

Structural Information

Molecular Formula
C14H14BrN3S
SMILES
C1=CC=C(C=C1)CCNC(=S)NC2=C(C=CC=N2)Br
InChI
InChI=1S/C14H14BrN3S/c15-12-7-4-9-16-13(12)18-14(19)17-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H2,16,17,18,19)
InChIKey
KBHZHOONHFJSKI-UHFFFAOYSA-N
Compound name
1-(3-bromopyridin-2-yl)-3-(2-phenylethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

335.0092 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.01648 157.8
[M+Na]+ 357.99842 167.3
[M-H]- 334.00192 165.3
[M+NH4]+ 353.04302 173.9
[M+K]+ 373.97236 153.0
[M+H-H2O]+ 318.00646 155.5
[M+HCOO]- 380.00740 174.8
[M+CH3COO]- 394.02305 206.7
[M+Na-2H]- 355.98387 164.0
[M]+ 335.00865 175.8
[M]- 335.00975 175.8
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.