CID 3003667

Pett deriv. 7

Structural Information

Molecular Formula
C15H14BrN3S
SMILES
C1[C@@H]([C@@H]1NC(=S)NC2=NC=C(C=C2)Br)C3=CC=CC=C3
InChI
InChI=1S/C15H14BrN3S/c16-11-6-7-14(17-9-11)19-15(20)18-13-8-12(13)10-4-2-1-3-5-10/h1-7,9,12-13H,8H2,(H2,17,18,19,20)/t12-,13-/m1/s1
InChIKey
WDYJSZQUBJOQCI-CHWSQXEVSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[(1R,2R)-2-phenylcyclopropyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

347.0092 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.01648 156.6
[M+Na]+ 369.99842 168.1
[M-H]- 346.00192 167.6
[M+NH4]+ 365.04302 168.2
[M+K]+ 385.97236 153.7
[M+H-H2O]+ 330.00646 154.4
[M+HCOO]- 392.00740 174.5
[M+CH3COO]- 406.02305 169.4
[M+Na-2H]- 367.98387 162.5
[M]+ 347.00865 175.6
[M]- 347.00975 175.6
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