CID 8435

Thiocaine

Structural Information

Molecular Formula

C₁₃H₂₀N₂OS

SMILES

CCN(CC)CCSC(=O)C1=CC=C(C=C1)N

InChI

InChI=1S/C13H20N2OS/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3

InChIKey

KGFZGOVGODRJEE-UHFFFAOYSA-N

Compound name

S-[2-(diethylamino)ethyl] 4-aminobenzenecarbothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 274
Patents: 252.12964 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]+	253.13692	159.5
[M+Na]+	275.11886	164.5
[M-H]-	251.12236	163.5
[M+NH4]+	270.16346	176.9
[M+K]+	291.09280	161.8
[M+H-H2O]+	235.12690	152.0
[M+HCOO]-	297.12784	178.4
[M+CH3COO]-	311.14349	202.1
[M+Na-2H]-	273.10431	159.5
[M]+	252.12909	162.0
[M]-	252.13019	162.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe