CID 135400403

2-hydroxy-1-naphthaldehyde thiosemicarbazone

Structural Information

Molecular Formula

C₁₂H₁₁N₃OS

SMILES

C1=CC=C2C(=C1)C=CC(=C2/C=N/NC(=S)N)O

InChI

InChI=1S/C12H11N3OS/c13-12(17)15-14-7-10-9-4-2-1-3-8(9)5-6-11(10)16/h1-7,16H,(H3,13,15,17)/b14-7+

InChIKey

INVDVNVYLCEPSF-VGOFMYFVSA-N

Compound name

[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 7
Patents: 245.06229 Da
Monoisotopic Mass: 2.1
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]+	246.069566	150.0
[M+Na]+	268.051508	157.3
[M-H]-	244.055014	154.1
[M+NH4]+	263.096113	167.9
[M+K]+	284.025448	152.2
[M+H-H2O]+	228.059550	143.2
[M+HCOO]-	290.060491	170.0
[M+CH3COO]-	304.076141	198.2
[M+Na-2H]-	266.036956	155.2
[M]+	245.06174142	148.9
[M]-	245.06283858	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe