CID 9554747

Nsc667872

Structural Information

Molecular Formula

C₁₃H₁₈N₄S

SMILES

C1CCCN(CC1)C(=S)N/N=C/C2=CC=CC=N2

InChI

InChI=1S/C13H18N4S/c18-13(17-9-5-1-2-6-10-17)16-15-11-12-7-3-4-8-14-12/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,16,18)/b15-11+

InChIKey

YELXJUBURDMCLZ-RVDMUPIBSA-N

Compound name

N-[(E)-pyridin-2-ylmethylideneamino]azepane-1-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 262.1252 Da
Monoisotopic Mass: 2.2
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]+	263.132476	160.9
[M+Na]+	285.114418	162.8
[M-H]-	261.117924	165.8
[M+NH4]+	280.159023	173.7
[M+K]+	301.088358	163.7
[M+H-H2O]+	245.122460	150.8
[M+HCOO]-	307.123401	175.8
[M+CH3COO]-	321.139051	169.8
[M+Na-2H]-	283.099866	163.1
[M]+	262.12465142	153.6
[M]-	262.12574858	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe