CID 71742973

2007920-09-2

Structural Information

Molecular Formula

C₅H₅BrN₂S

SMILES

C1C2=C(CN1)SC(=N2)Br

InChI

InChI=1S/C5H5BrN2S/c6-5-8-3-1-7-2-4(3)9-5/h7H,1-2H2

InChIKey

KBJLTWPOZQCWGF-UHFFFAOYSA-N

Compound name

2-bromo-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 203.93568 Da
Monoisotopic Mass: 1.0
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]+	204.94296	132.7
[M+Na]+	226.92490	134.1
[M+NH4]+	221.96950	138.4
[M+K]+	242.89884	135.9
[M-H]-	202.92840	132.0
[M+Na-2H]-	224.91035	133.6
[M]+	203.93513	131.7
[M]-	203.93623	131.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe