CID 2735617

2646-31-3

Structural Information

Molecular Formula

C₇H₈BrN₃S

SMILES

C1=CC(=CC=C1NC(=S)NN)Br

InChI

InChI=1S/C7H8BrN3S/c8-5-1-3-6(4-2-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)

InChIKey

ACKSCWQUPJXVIC-UHFFFAOYSA-N

Compound name

1-amino-3-(4-bromophenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 12
Patents: 244.96223 Da
Monoisotopic Mass: 1.5
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]+	245.96951	133.0
[M+Na]+	267.95145	133.7
[M+NH4]+	262.99605	138.0
[M+K]+	283.92539	133.3
[M-H]-	243.95495	134.9
[M+Na-2H]-	265.93690	136.8
[M]+	244.96168	132.6
[M]-	244.96278	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe