CID 43451436

2230808-51-0

Structural Information

Molecular Formula

C₇H₅N₃O₂S

SMILES

C1=CC2=C(C(=C1N)[N+](=O)[O-])N=CS2

InChI

InChI=1S/C7H5N3O2S/c8-4-1-2-5-6(9-3-13-5)7(4)10(11)12/h1-3H,8H2

InChIKey

VIAMARGNYJIAPP-UHFFFAOYSA-N

Compound name

4-nitro-1,3-benzothiazol-5-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 195.01025 Da
Monoisotopic Mass: 2.1
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]+	196.017526	132.6
[M+Na]+	217.999468	142.7
[M-H]-	194.002974	136.8
[M+NH4]+	213.044073	153.0
[M+K]+	233.973408	135.3
[M+H-H2O]+	178.007510	131.2
[M+HCOO]-	240.008451	154.8
[M+CH3COO]-	254.024101	176.5
[M+Na-2H]-	215.984916	140.3
[M]+	195.00970142	132.9
[M]-	195.01079858	132.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe