CID 2757252

49543-63-7

Structural Information

Molecular Formula

C₁₁H₁₆S

SMILES

CC(C)(C)C1=CC=C(C=C1)CS

InChI

InChI=1S/C11H16S/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3

InChIKey

UIYKSYBJKIMANV-UHFFFAOYSA-N

Compound name

(4-tert-butylphenyl)methanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 392
Patents: 180.09727 Da
Monoisotopic Mass: 3.7
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	141.4
[M+Na]+	203.08649	154.6
[M+NH4]+	198.13109	151.6
[M+K]+	219.06043	145.3
[M-H]-	179.08999	144.6
[M+Na-2H]-	201.07194	148.5
[M]+	180.09672	145.0
[M]-	180.09782	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe