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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe