CID 37523

Tiocarbazil

Structural Information

Molecular Formula

C₁₆H₂₅NOS

SMILES

CCC(C)N(C(C)CC)C(=O)SCC1=CC=CC=C1

InChI

InChI=1S/C16H25NOS/c1-5-13(3)17(14(4)6-2)16(18)19-12-15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3

InChIKey

PHSUVQBHRAWOQD-UHFFFAOYSA-N

Compound name

S-benzyl N,N-di(butan-2-yl)carbamothioate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 12933
Patents: 279.16568 Da
Monoisotopic Mass: 4.4
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]+	280.172956	169.7
[M+Na]+	302.154898	173.0
[M-H]-	278.158404	173.7
[M+NH4]+	297.199503	186.4
[M+K]+	318.128838	171.1
[M+H-H2O]+	262.162940	162.2
[M+HCOO]-	324.163881	185.3
[M+CH3COO]-	338.179531	206.8
[M+Na-2H]-	300.140346	167.3
[M]+	279.16513142	173.5
[M]-	279.16622858	173.5

Literature stripe

literature stripe

Patent stripe

patents stripe