CID 25234575

Kgp94

Structural Information

Molecular Formula

C₁₄H₁₂BrN₃OS

SMILES

C1=CC(=CC(=C1)O)/C(=N/NC(=S)N)/C2=CC(=CC=C2)Br

InChI

InChI=1S/C14H12BrN3OS/c15-11-5-1-3-9(7-11)13(17-18-14(16)20)10-4-2-6-12(19)8-10/h1-8,19H,(H3,16,18,20)/b17-13+

InChIKey

ZDBKSZKTCPOBFR-GHRIWEEISA-N

Compound name

[(Z)-[(3-bromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 12
Patents: 348.98846 Da
Monoisotopic Mass: 3.4
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]+	349.99574	162.2
[M+Na]+	371.97768	170.9
[M-H]-	347.98118	170.4
[M+NH4]+	367.02228	178.1
[M+K]+	387.95162	156.7
[M+H-H2O]+	331.98572	159.4
[M+HCOO]-	393.98666	179.6
[M+CH3COO]-	408.00231	211.7
[M+Na-2H]-	369.96313	165.9
[M]+	348.98791	178.2
[M]-	348.98901	178.2

Literature stripe

literature stripe

Patent stripe

patents stripe