CID 9571611

Nsc687304

Structural Information

Molecular Formula

C₁₄H₁₄N₄O₂S

SMILES

CC1=CN=C(C2=C1C(=CC=C2)OC(=O)C)/C=N/NC(=S)N

InChI

InChI=1S/C14H14N4O2S/c1-8-6-16-11(7-17-18-14(15)21)10-4-3-5-12(13(8)10)20-9(2)19/h3-7H,1-2H3,(H3,15,18,21)/b17-7+

InChIKey

HNJCGFUDXDBNGY-REZTVBANSA-N

Compound name

[1-[(E)-(carbamothioylhydrazinylidene)methyl]-4-methylisoquinolin-5-yl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 302.08374 Da
Monoisotopic Mass: 1.8
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]+	303.091016	167.3
[M+Na]+	325.072958	174.7
[M-H]-	301.076464	171.4
[M+NH4]+	320.117563	182.3
[M+K]+	341.046898	170.5
[M+H-H2O]+	285.081000	159.2
[M+HCOO]-	347.081941	186.1
[M+CH3COO]-	361.097591	212.1
[M+Na-2H]-	323.058406	170.3
[M]+	302.08319142	169.5
[M]-	302.08428858	169.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.