CID 9585336

321673-30-7

Structural Information

Molecular Formula

C₁₂H₂₃N₃S

SMILES

CCCCCCC\1CCC/C1=N\NC(=S)N

InChI

InChI=1S/C12H23N3S/c1-2-3-4-5-7-10-8-6-9-11(10)14-15-12(13)16/h10H,2-9H2,1H3,(H3,13,15,16)/b14-11+

InChIKey

OWGUSBISUVLUJF-SDNWHVSQSA-N

Compound name

[(E)-(2-hexylcyclopentylidene)amino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 46
Patents: 241.16127 Da
Monoisotopic Mass: 3.3
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]+	242.16855	158.8
[M+Na]+	264.15049	162.1
[M-H]-	240.15399	162.0
[M+NH4]+	259.19509	178.1
[M+K]+	280.12443	158.8
[M+H-H2O]+	224.15853	151.4
[M+HCOO]-	286.15947	177.7
[M+CH3COO]-	300.17512	200.6
[M+Na-2H]-	262.13594	156.9
[M]+	241.16072	156.5
[M]-	241.16182	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe