CID 2734817

57774-77-3

Structural Information

Molecular Formula

C₁₁H₁₅NS

SMILES

CC(C)(C)C1=CC=C(C=C1)C(=S)N

InChI

InChI=1S/C11H15NS/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H2,12,13)

InChIKey

HZODWYBXBKXJLB-UHFFFAOYSA-N

Compound name

4-tert-butylbenzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 193.09251 Da
Monoisotopic Mass: 3.1
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]+	194.09979	142.8
[M+Na]+	216.08173	150.1
[M-H]-	192.08523	146.2
[M+NH4]+	211.12633	162.7
[M+K]+	232.05567	146.5
[M+H-H2O]+	176.08977	137.3
[M+HCOO]-	238.09071	159.3
[M+CH3COO]-	252.10636	186.0
[M+Na-2H]-	214.06718	144.7
[M]+	193.09196	142.3
[M]-	193.09306	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe