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: 41
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	129.1
[M+Na]+	226.92490	143.9
[M-H]-	202.92840	133.9
[M+NH4]+	221.96950	154.4
[M+K]+	242.89884	133.3
[M+H-H2O]+	186.93294	130.7
[M+HCOO]-	248.93388	144.6
[M+CH3COO]-	262.94953	145.4
[M+Na-2H]-	224.91035	133.8
[M]+	203.93513	147.7
[M]-	203.93623	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe