CID 596868

7340-90-1

Structural Information

Molecular Formula

C₁₁H₁₆S

SMILES

CC1=C(C=C(C=C1)C(C)(C)C)S

InChI

InChI=1S/C11H16S/c1-8-5-6-9(7-10(8)12)11(2,3)4/h5-7,12H,1-4H3

InChIKey

ZSBNXOIAJFVXMP-UHFFFAOYSA-N

Compound name

5-tert-butyl-2-methylbenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 514
Patents: 180.09727 Da
Monoisotopic Mass: 4.1
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]+	181.10455	137.5
[M+Na]+	203.08649	146.7
[M-H]-	179.08999	142.1
[M+NH4]+	198.13109	159.2
[M+K]+	219.06043	143.9
[M+H-H2O]+	163.09453	132.7
[M+HCOO]-	225.09547	154.6
[M+CH3COO]-	239.11112	183.3
[M+Na-2H]-	201.07194	140.7
[M]+	180.09672	140.6
[M]-	180.09782	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe