CID 10975669

(e)-3-phenylprop-2-ene-1-thiol

Structural Information

Molecular Formula

C₉H₁₀S

SMILES

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

InChI

InChI=1S/C9H10S/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+

InChIKey

BTPCKWYKRLIVJX-QPJJXVBHSA-N

Compound name

(E)-3-phenylprop-2-ene-1-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 153
Patents: 150.05032 Da
Monoisotopic Mass: 2.9
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]+	151.05760	128.6
[M+Na]+	173.03954	136.9
[M-H]-	149.04304	132.6
[M+NH4]+	168.08414	150.7
[M+K]+	189.01348	133.6
[M+H-H2O]+	133.04758	123.3
[M+HCOO]-	195.04852	148.2
[M+CH3COO]-	209.06417	173.9
[M+Na-2H]-	171.02499	133.5
[M]+	150.04977	130.0
[M]-	150.05087	130.0

Literature stripe

literature stripe

Patent stripe

patents stripe