CID 1989019

23111-81-1

Structural Information

Molecular Formula

C₁₂H₁₇N₃S

SMILES

C1CN(CCN1CC2=CC=CC=C2)C(=S)N

InChI

InChI=1S/C12H17N3S/c13-12(16)15-8-6-14(7-9-15)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,13,16)

InChIKey

ZBNQVYYPSOUTOC-UHFFFAOYSA-N

Compound name

4-benzylpiperazine-1-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 235.11432 Da
Monoisotopic Mass: 1.1
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]+	236.12160	153.0
[M+Na]+	258.10354	158.0
[M-H]-	234.10704	155.5
[M+NH4]+	253.14814	167.7
[M+K]+	274.07748	153.3
[M+H-H2O]+	218.11158	144.6
[M+HCOO]-	280.11252	165.6
[M+CH3COO]-	294.12817	162.9
[M+Na-2H]-	256.08899	153.8
[M]+	235.11377	147.7
[M]-	235.11487	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe