CID 5874389

1-formylisoquinoline thiosemicarbazone

Structural Information

Molecular Formula

C₁₁H₁₀N₄S

SMILES

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

InChI

InChI=1S/C11H10N4S/c12-11(16)15-14-7-10-9-4-2-1-3-8(9)5-6-13-10/h1-7H,(H3,12,15,16)/b14-7-

InChIKey

FQWITMQQUMTMRE-AUWJEWJLSA-N

Compound name

[(Z)-isoquinolin-1-ylmethylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 2
Patents: 230.06262 Da
Monoisotopic Mass: 1.7
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]+	231.06990	147.3
[M+Na]+	253.05184	158.5
[M+NH4]+	248.09644	155.9
[M+K]+	269.02578	149.7
[M-H]-	229.05534	151.5
[M+Na-2H]-	251.03729	154.5
[M]+	230.06207	150.3
[M]-	230.06317	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe