CID 15077053

14395-53-0

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)S)Br

InChI

InChI=1S/C7H7BrS/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3

InChIKey

MTCRYTAAUMTONR-UHFFFAOYSA-N

Compound name

2-bromo-4-methylbenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 201.94518 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]+	202.95246	120.8
[M+Na]+	224.93440	125.8
[M+NH4]+	219.97900	127.8
[M+K]+	240.90834	123.8
[M-H]-	200.93790	123.0
[M+Na-2H]-	222.91985	126.2
[M]+	201.94463	121.5
[M]-	201.94573	121.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe