CID 9834551

1027247-69-3

Structural Information

Molecular Formula

C₈H₁₀BrNS

SMILES

C1CCC2=C(CC1)SC(=N2)Br

InChI

InChI=1S/C8H10BrNS/c9-8-10-6-4-2-1-3-5-7(6)11-8/h1-5H2

InChIKey

NTZSXLNKZILSFZ-UHFFFAOYSA-N

Compound name

2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 230.97173 Da
Monoisotopic Mass: 3.6
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]+	231.979006	135.6
[M+Na]+	253.960948	145.8
[M-H]-	229.964454	142.6
[M+NH4]+	249.005553	158.0
[M+K]+	269.934888	138.7
[M+H-H2O]+	213.968990	136.7
[M+HCOO]-	275.969931	149.7
[M+CH3COO]-	289.985581	150.1
[M+Na-2H]-	251.946396	140.1
[M]+	230.97118142	149.9
[M]-	230.97227858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe