CID 68581998

2-bromo-7-nitrobenzo[d]thiazole

Structural Information

Molecular Formula

C₇H₃BrN₂O₂S

SMILES

C1=CC2=C(C(=C1)[N+](=O)[O-])SC(=N2)Br

InChI

InChI=1S/C7H3BrN2O2S/c8-7-9-4-2-1-3-5(10(11)12)6(4)13-7/h1-3H

InChIKey

PWPBTTMQBPXQDY-UHFFFAOYSA-N

Compound name

2-bromo-7-nitro-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 257.90985 Da
Monoisotopic Mass: 3.2
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]+	258.91713	136.6
[M+Na]+	280.89907	151.1
[M-H]-	256.90257	144.2
[M+NH4]+	275.94367	159.0
[M+K]+	296.87301	136.0
[M+H-H2O]+	240.90711	141.4
[M+HCOO]-	302.90805	156.5
[M+CH3COO]-	316.92370	183.1
[M+Na-2H]-	278.88452	146.0
[M]+	257.90930	158.0
[M]-	257.91040	158.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe