CID 690748

16434-32-5

Structural Information

Molecular Formula

C₈H₈BrN₃OS

SMILES

C1=CC(=C(C=C1Br)C=NNC(=S)N)O

InChI

InChI=1S/C8H8BrN3OS/c9-6-1-2-7(13)5(3-6)4-11-12-8(10)14/h1-4,13H,(H3,10,12,14)

InChIKey

AMZRNDJCSNFEHY-UHFFFAOYSA-N

Compound name

[(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 272.95715 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]+	273.96443	141.1
[M+Na]+	295.94637	151.5
[M-H]-	271.94987	146.9
[M+NH4]+	290.99097	160.3
[M+K]+	311.92031	137.7
[M+H-H2O]+	255.95441	139.0
[M+HCOO]-	317.95535	159.7
[M+CH3COO]-	331.97100	198.0
[M+Na-2H]-	293.93182	145.9
[M]+	272.95660	157.6
[M]-	272.95770	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe