CID 43306217

2138191-03-2

Structural Information

Molecular Formula

C₈H₇BrN₂S

SMILES

C1=CC2=C(C=C1Br)N=C(S2)CN

InChI

InChI=1S/C8H7BrN2S/c9-5-1-2-7-6(3-5)11-8(4-10)12-7/h1-3H,4,10H2

InChIKey

HVLMPVYQYCAVRS-UHFFFAOYSA-N

Compound name

(5-bromo-1,3-benzothiazol-2-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 241.95132 Da
Monoisotopic Mass: 2.0
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]+	242.95860	134.2
[M+Na]+	264.94054	149.5
[M-H]-	240.94404	141.1
[M+NH4]+	259.98514	157.9
[M+K]+	280.91448	137.0
[M+H-H2O]+	224.94858	134.8
[M+HCOO]-	286.94952	153.2
[M+CH3COO]-	300.96517	150.8
[M+Na-2H]-	262.92599	141.3
[M]+	241.95077	155.5
[M]-	241.95187	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe