CID 3005450

Nsc704059

Structural Information

Molecular Formula
C18H14BrN3S
SMILES
C1=CC=C(C=C1)C2=CC(=CC=C2)NC(=S)NC3=NC=C(C=C3)Br
InChI
InChI=1S/C18H14BrN3S/c19-15-9-10-17(20-12-15)22-18(23)21-16-8-4-7-14(11-16)13-5-2-1-3-6-13/h1-12H,(H2,20,21,22,23)
InChIKey
CMMVACWUUZCDEX-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-(3-phenylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.0092 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.01648 170.2
[M+Na]+ 405.99842 179.9
[M-H]- 382.00192 180.7
[M+NH4]+ 401.04302 184.3
[M+K]+ 421.97236 165.1
[M+H-H2O]+ 366.00646 167.5
[M+HCOO]- 428.00740 187.3
[M+CH3COO]- 442.02305 182.5
[M+Na-2H]- 403.98387 176.4
[M]+ 383.00865 187.5
[M]- 383.00975 187.5
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.