CID 9571439

Nsc661439

Structural Information

Molecular Formula

C₁₂H₁₅N₃S

SMILES

C1CC/C(=N\NC(=S)N)/C2=CC=CC=C2C1

InChI

InChI=1S/C12H15N3S/c13-12(16)15-14-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7H,2,4,6,8H2,(H3,13,15,16)/b14-11+

InChIKey

HOKJJMKQHAEGNX-SDNWHVSQSA-N

Compound name

[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 233.09866 Da
Monoisotopic Mass: 2.4
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]+	234.105936	150.7
[M+Na]+	256.087878	153.7
[M-H]-	232.091384	156.2
[M+NH4]+	251.132483	168.1
[M+K]+	272.061818	154.9
[M+H-H2O]+	216.095920	144.3
[M+HCOO]-	278.096861	168.4
[M+CH3COO]-	292.112511	161.2
[M+Na-2H]-	254.073326	154.1
[M]+	233.09811142	143.8
[M]-	233.09920858	143.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.