CID 62329644

3-[(4-bromophenyl)sulfanyl]pyrrolidine

Structural Information

Molecular Formula

C₁₀H₁₂BrNS

SMILES

C1CNCC1SC2=CC=C(C=C2)Br

InChI

InChI=1S/C10H12BrNS/c11-8-1-3-9(4-2-8)13-10-5-6-12-7-10/h1-4,10,12H,5-7H2

InChIKey

UPSQZZUZDOKRFM-UHFFFAOYSA-N

Compound name

3-(4-bromophenyl)sulfanylpyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 256.98737 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]+	257.994646	143.6
[M+Na]+	279.976588	154.9
[M-H]-	255.980094	150.5
[M+NH4]+	275.021193	164.9
[M+K]+	295.950528	142.5
[M+H-H2O]+	239.984630	144.2
[M+HCOO]-	301.985571	157.9
[M+CH3COO]-	316.001221	158.0
[M+Na-2H]-	277.962036	146.8
[M]+	256.98682142	159.9
[M]-	256.98791858	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.