CID 2761043

4-[(5-bromopyrimidin-2-yl)thio]aniline

Structural Information

Molecular Formula

C₁₀H₈BrN₃S

SMILES

C1=CC(=CC=C1N)SC2=NC=C(C=N2)Br

InChI

InChI=1S/C10H8BrN3S/c11-7-5-13-10(14-6-7)15-9-3-1-8(12)2-4-9/h1-6H,12H2

InChIKey

RXDXNLRTAYPJFH-UHFFFAOYSA-N

Compound name

4-(5-bromopyrimidin-2-yl)sulfanylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 280.96222 Da
Monoisotopic Mass: 2.6
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]+	281.96950	140.9
[M+Na]+	303.95144	153.9
[M-H]-	279.95494	147.8
[M+NH4]+	298.99604	158.5
[M+K]+	319.92538	140.5
[M+H-H2O]+	263.95948	139.7
[M+HCOO]-	325.96042	157.5
[M+CH3COO]-	339.97607	155.5
[M+Na-2H]-	301.93689	148.2
[M]+	280.96167	159.8
[M]-	280.96277	159.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe