CID 43539452

6-bromo-n-methyl-3,4-dihydro-2h-1-benzothiopyran-4-amine

Structural Information

Molecular Formula

C₁₀H₁₂BrNS

SMILES

CNC1CCSC2=C1C=C(C=C2)Br

InChI

InChI=1S/C10H12BrNS/c1-12-9-4-5-13-10-3-2-7(11)6-8(9)10/h2-3,6,9,12H,4-5H2,1H3

InChIKey

ADMWZOCUPSQHDJ-UHFFFAOYSA-N

Compound name

6-bromo-N-methyl-3,4-dihydro-2H-thiochromen-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 256.98737 Da
Monoisotopic Mass: 2.7
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	139.2
[M+Na]+	279.976588	150.2
[M-H]-	255.980094	146.2
[M+NH4]+	275.021193	161.5
[M+K]+	295.950528	137.9
[M+H-H2O]+	239.984630	139.7
[M+HCOO]-	301.985571	154.3
[M+CH3COO]-	316.001221	153.9
[M+Na-2H]-	277.962036	146.0
[M]+	256.98682142	156.6
[M]-	256.98791858	156.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe