CID 3002298

3x8qw8msr7

Structural Information

Molecular Formula
C15H16BrN3S
SMILES
CC1=CC=C(C=C1)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C15H16BrN3S/c1-11-2-4-12(5-3-11)8-9-17-15(20)19-14-7-6-13(16)10-18-14/h2-7,10H,8-9H2,1H3,(H2,17,18,19,20)
InChIKey
YDPLOGCASGLRQO-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(4-methylphenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9
Patents

349.02484 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.03212 162.5
[M+Na]+ 372.01406 172.3
[M-H]- 348.01756 170.1
[M+NH4]+ 367.05866 178.4
[M+K]+ 387.98800 157.8
[M+H-H2O]+ 332.02210 160.1
[M+HCOO]- 394.02304 179.1
[M+CH3COO]- 408.03869 210.5
[M+Na-2H]- 369.99951 167.5
[M]+ 349.02429 181.1
[M]- 349.02539 181.1
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.