CID 3053041

69466-82-6

Structural Information

Molecular Formula

C₁₀H₈BrN₃S

SMILES

CSC1=NC(=CN=N1)C2=CC=C(C=C2)Br

InChI

InChI=1S/C10H8BrN3S/c1-15-10-13-9(6-12-14-10)7-2-4-8(11)5-3-7/h2-6H,1H3

InChIKey

OQIKZKFDJPUHKU-UHFFFAOYSA-N

Compound name

5-(4-bromophenyl)-3-methylsulfanyl-1,2,4-triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 280.96222 Da
Monoisotopic Mass: 2.4
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	139.6
[M+Na]+	303.95144	153.8
[M-H]-	279.95494	146.0
[M+NH4]+	298.99604	156.7
[M+K]+	319.92538	141.0
[M+H-H2O]+	263.95948	138.8
[M+HCOO]-	325.96042	154.9
[M+CH3COO]-	339.97607	154.6
[M+Na-2H]-	301.93689	147.5
[M]+	280.96167	160.7
[M]-	280.96277	160.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe