CID 3003668

Pett deriv. 11

Structural Information

Molecular Formula
C15H14BrN3OS
SMILES
C1=CC=C(C=C1)C(=O)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C15H14BrN3OS/c16-12-6-7-14(18-10-12)19-15(21)17-9-8-13(20)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,17,18,19,21)
InChIKey
AFFQZHLXYGSFIV-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-(3-oxo-3-phenylpropyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.0041 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.01138 164.9
[M+Na]+ 385.99332 173.5
[M-H]- 361.99682 172.2
[M+NH4]+ 381.03792 179.6
[M+K]+ 401.96726 159.5
[M+H-H2O]+ 346.00136 162.2
[M+HCOO]- 408.00230 180.9
[M+CH3COO]- 422.01795 211.5
[M+Na-2H]- 383.97877 169.7
[M]+ 363.00355 183.2
[M]- 363.00465 183.2
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

No patent data available for this compound.