CID 137073158

881659-96-7

Structural Information

Molecular Formula

C₁₇H₁₄N₄OS

SMILES

C1=CC=C(C=C1)N(C(=S)N)/N=C/C2=CC3=CC=CC=C3NC2=O

InChI

InChI=1S/C17H14N4OS/c18-17(23)21(14-7-2-1-3-8-14)19-11-13-10-12-6-4-5-9-15(12)20-16(13)22/h1-11H,(H2,18,23)(H,20,22)/b19-11+

InChIKey

JGOHAAWZADHUDC-YBFXNURJSA-N

Compound name

1-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]-1-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 322.08884 Da
Monoisotopic Mass: 2.6
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]+	323.096116	171.1
[M+Na]+	345.078058	178.1
[M-H]-	321.081564	178.0
[M+NH4]+	340.122663	184.6
[M+K]+	361.051998	171.9
[M+H-H2O]+	305.086100	162.0
[M+HCOO]-	367.087041	190.4
[M+CH3COO]-	381.102691	181.5
[M+Na-2H]-	343.063506	176.3
[M]+	322.08829142	170.4
[M]-	322.08938858	170.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.